N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine

C126H74N4O4 — CID 167166885

IUPACN-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5-c5ccc6c(oc8ccccc86)c5-7)cc4)c4cccc5c4oc4ccc(-c6ccc7c(c6)oc6c(N(c8ccc(-c9ccccc9)cc8)c8cccc(-c9ccc%10c(c9)c9cccc%11c9n%10-c9ccccc9-c9ccc%10c(oc%12ccccc%12%10)c9-%11)c8)cccc67)cc45)cc3)cc2)cc1
InChIInChI=1S/C126H74N4O4/c1-3-20-75(21-4-1)77-42-44-78(45-43-77)80-48-56-87(57-49-80)127(88-60-50-81(51-61-88)83-53-67-111-106(71-83)98-30-16-34-104-119-96(91-26-7-11-36-109(91)129(111)121(98)104)63-65-102-93-28-9-13-40-115(93)132-125(102)119)113-38-19-33-101-108-73-85(55-69-117(108)131-124(101)113)86-52-62-95-100-32-18-39-114(123(100)134-118(95)74-86)128(89-58-46-79(47-59-89)76-22-5-2-6-23-76)90-25-15-24-82(70-90)84-54-68-112-107(72-84)99-31-17-35-105-120-97(92-27-8-12-37-110(92)130(112)122(99)105)64-66-103-94-29-10-14-41-116(94)133-126(103)120/h1-74H
InChIKeyODXXYLIGUKRFFE-UHFFFAOYSA-N
MW1708.00 g/mol
LogP35.71
Rot. Bonds12

About N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine

N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine (PubChem CID 167166885) has the molecular formula C126H74N4O4 and a molecular weight of 1708.00 g/mol. Its IUPAC name is N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
PubChem CID167166885
Molecular FormulaC126H74N4O4
Molecular Weight1708.00 g/mol
Exact Mass1706.57
IUPAC NameN-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5-c5ccc6c(oc8ccccc86)c5-7)cc4)c4cccc5c4oc4ccc(-c6ccc7c(c6)oc6c(N(c8ccc(-c9ccccc9)cc8)c8cccc(-c9ccc%10c(c9)c9cccc%11c9n%10-c9ccccc9-c9ccc%10c(oc%12ccccc%12%10)c9-%11)c8)cccc67)cc45)cc3)cc2)cc1
InChIInChI=1S/C126H74N4O4/c1-3-20-75(21-4-1)77-42-44-78(45-43-77)80-48-56-87(57-49-80)127(88-60-50-81(51-61-88)83-53-67-111-106(71-83)98-30-16-34-104-119-96(91-26-7-11-36-109(91)129(111)121(98)104)63-65-102-93-28-9-13-40-115(93)132-125(102)119)113-38-19-33-101-108-73-85(55-69-117(108)131-124(101)113)86-52-62-95-100-32-18-39-114(123(100)134-118(95)74-86)128(89-58-46-79(47-59-89)76-22-5-2-6-23-76)90-25-15-24-82(70-90)84-54-68-112-107(72-84)99-31-17-35-105-120-97(92-27-8-12-37-110(92)130(112)122(99)105)64-66-103-94-29-10-14-41-116(94)133-126(103)120/h1-74H
InChIKeyODXXYLIGUKRFFE-UHFFFAOYSA-N
XLogP35.71
TPSA68.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001708.00
LogP ≤ 535.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine with MolForge

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Related Compounds

N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)-8-[17-[4-(N-phenylanilino)phenyl]-8-[17-[4-(N-(4-phenylphenyl)anilino)phenyl]-4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15(20),16,18,22(27),23,25,28(32),29-pentadecaen-24-yl]-4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5(10),6,8,12,15(20),16,18,22(27),23,25,28(32),29-pentadecaen-24-yl]-4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5(10),6,8,12,15(20),16,18,22,24,26,28(32),29-pentadecaen-17-amine
CID 167167000
N-phenyl-N-[4-[4-[2-(3-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]dibenzofuran-4-amine
CID 164724953
N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)-4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-amine
CID 167166873
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5(10),6,8,12,15,17,19,22,24,26,28(32),29-pentadecaen-6-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 167166983
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 168804493
N-(3-dibenzofuran-4-ylphenyl)-2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-N-(4-phenylphenyl)aniline
CID 174281803
N-phenyl-N-[4-[6-phenyl-9-(4-triphenylen-2-ylphenyl)carbazol-3-yl]phenyl]dibenzofuran-4-amine
CID 89492134
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-4-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 165063563
N-(2-dibenzofuran-4-ylphenyl)-N-[3-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-3,4-diphenylaniline
CID 174281327
N-[4-(3-carbazol-9-ylphenyl)phenyl]-2-(4-phenyldibenzofuran-3-yl)-N-(3-phenylphenyl)aniline
CID 153315097
7-(7-dibenzofuran-3-yldibenzofuran-3-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 174244796
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(4-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 160831609

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine (CID 167166885) is N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5-c5ccc6c(oc8ccccc86)c5-7)cc4)c4cccc5c4oc4ccc(-c6ccc7c(c6)oc6c(N(c8ccc(-c9ccccc9)cc8)c8cccc(-c9ccc%10c(c9)c9cccc%11c9n%10-c9ccccc9-c9ccc%10c(oc%12ccccc%12%10)c9-%11)c8)cccc67)cc45)cc3)cc2)cc1.
What is the InChIKey of N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine?
The InChIKey is ODXXYLIGUKRFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H74N4O4/c1-3-20-75(21-4-1)77-42-44-78(45-43-77)80-48-56-87(57-49-80)127(88-60-50-81(51-61-88)83-53-67-111-106(71-83)98-30-16-34-104-119-96(91-26-7-11-36-109(91)129(111)121(98)104)63-65-102-93-28-9-13-40-115(93)132-125(102)119)113-38-19-33-101-108-73-85(55-69-117(108)131-124(101)113)86-52-62-95-100-32-18-39-114(123(100)134-118(95)74-86)128(89-58-46-79(47-59-89)76-22-5-2-6-23-76)90-25-15-24-82(70-90)84-54-68-112-107(72-84)99-31-17-35-105-120-97(92-27-8-12-37-110(92)130(112)122(99)105)64-66-103-94-29-10-14-41-116(94)133-126(103)120/h1-74H.
What are the key properties of N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine?
N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 1708.00 g/mol, XLogP of 35.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-7-[6-[N-[4-(4-oxa-21-azaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3(11),5,7,9,12,15,17,19,22(27),23,25,28(32),29-pentadecaen-25-yl)phenyl]-4-(4-phenylphenyl)anilino]dibenzofuran-2-yl]-N-(4-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 167166885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).