N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine

C168H101N3O6S3 — CID 165057038

IUPACN,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc3c2oc2c(-c4ccc(N(c5ccc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cccc23)cc1.c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc5sc6ccccc6c5c5ccccc45)cc3)cccc12.c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c(c4)sc4c6ccccc6c6ccccc6c54)cc3)cccc12
InChIInChI=1S/C60H37NO2S.C56H33NO2S.C52H31NO2S/c1-3-13-38(14-4-1)45-18-9-22-51-53-24-11-20-47(59(53)62-57(45)51)40-27-31-42(32-28-40)61(44-35-36-50-49-17-7-8-26-55(49)64-56(50)37-44)43-33-29-41(30-34-43)48-21-12-25-54-52-23-10-19-46(58(52)63-60(48)54)39-15-5-2-6-16-39;1-3-15-45-41(11-1)42-12-2-4-16-48(42)56-53(45)49-32-31-38(33-52(49)60-56)57(36-27-23-34(24-28-36)39-17-9-19-46-43-13-5-7-21-50(43)58-54(39)46)37-29-25-35(26-30-37)40-18-10-20-47-44-14-6-8-22-51(44)59-55(40)47;1-2-14-41-38(11-1)45(31-49-50(41)44-15-5-8-22-48(44)56-49)53(34-27-23-32(24-28-34)36-16-9-18-42-39-12-3-6-20-46(39)54-51(36)42)35-29-25-33(26-30-35)37-17-10-19-43-40-13-4-7-21-47(40)55-52(37)43/h1-37H;1-33H;1-31H
InChIKeyQPDPPKYUHMAYON-UHFFFAOYSA-N
MW2353.87 g/mol
LogP50.76
Rot. Bonds17

About N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine

N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 165057038) has the molecular formula C168H101N3O6S3 and a molecular weight of 2353.87 g/mol. Its IUPAC name is N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine
PubChem CID165057038
Molecular FormulaC168H101N3O6S3
Molecular Weight2353.87 g/mol
Exact Mass2351.69
IUPAC NameN,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc3c2oc2c(-c4ccc(N(c5ccc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cccc23)cc1.c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc5sc6ccccc6c5c5ccccc45)cc3)cccc12.c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c(c4)sc4c6ccccc6c6ccccc6c54)cc3)cccc12
InChIInChI=1S/C60H37NO2S.C56H33NO2S.C52H31NO2S/c1-3-13-38(14-4-1)45-18-9-22-51-53-24-11-20-47(59(53)62-57(45)51)40-27-31-42(32-28-40)61(44-35-36-50-49-17-7-8-26-55(49)64-56(50)37-44)43-33-29-41(30-34-43)48-21-12-25-54-52-23-10-19-46(58(52)63-60(48)54)39-15-5-2-6-16-39;1-3-15-45-41(11-1)42-12-2-4-16-48(42)56-53(45)49-32-31-38(33-52(49)60-56)57(36-27-23-34(24-28-36)39-17-9-19-46-43-13-5-7-21-50(43)58-54(39)46)37-29-25-35(26-30-37)40-18-10-20-47-44-14-6-8-22-51(44)59-55(40)47;1-2-14-41-38(11-1)45(31-49-50(41)44-15-5-8-22-48(44)56-49)53(34-27-23-32(24-28-34)36-16-9-18-42-39-12-3-6-20-46(39)54-51(36)42)35-29-25-33(26-30-35)37-17-10-19-43-40-13-4-7-21-47(40)55-52(37)43/h1-37H;1-33H;1-31H
InChIKeyQPDPPKYUHMAYON-UHFFFAOYSA-N
XLogP50.76
TPSA88.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002353.87
LogP ≤ 550.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine with MolForge

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690
5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N-dibenzofuran-3-yl-18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-dibenzothiophen-2-yl-5-N,18-N-bis(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158660183
N-(4-dibenzofuran-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502531
6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475631
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-4-phenylaniline;7-dibenzofuran-4-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine;N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenylaniline
CID 160895838
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(6-phenyldibenzothiophen-3-yl)dibenzofuran-2-amine
CID 168805153
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-3-phenylaniline
CID 170040555
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzofuran-4-yl)phenyl]phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]aniline
CID 159600768
N-(2-dibenzofuran-4-yl-3-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 170665863
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501986
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine (CID 165057038) is N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2cccc3c2oc2c(-c4ccc(N(c5ccc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)cc5)c5ccc6c(c5)sc5ccccc56)cc4)cccc23)cc1.c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4cc5sc6ccccc6c5c5ccccc45)cc3)cccc12.c1ccc2c(c1)oc1c(-c3ccc(N(c4ccc(-c5cccc6c5oc5ccccc56)cc4)c4ccc5c(c4)sc4c6ccccc6c6ccccc6c54)cc3)cccc12.
What is the InChIKey of N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is QPDPPKYUHMAYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37NO2S.C56H33NO2S.C52H31NO2S/c1-3-13-38(14-4-1)45-18-9-22-51-53-24-11-20-47(59(53)62-57(45)51)40-27-31-42(32-28-40)61(44-35-36-50-49-17-7-8-26-55(49)64-56(50)37-44)43-33-29-41(30-34-43)48-21-12-25-54-52-23-10-19-46(58(52)63-60(48)54)39-15-5-2-6-16-39;1-3-15-45-41(11-1)42-12-2-4-16-48(42)56-53(45)49-32-31-38(33-52(49)60-56)57(36-27-23-34(24-28-36)39-17-9-19-46-43-13-5-7-21-50(43)58-54(39)46)37-29-25-35(26-30-37)40-18-10-20-47-44-14-6-8-22-51(44)59-55(40)47;1-2-14-41-38(11-1)45(31-49-50(41)44-15-5-8-22-48(44)56-49)53(34-27-23-32(24-28-34)36-16-9-18-42-39-12-3-6-20-46(39)54-51(36)42)35-29-25-33(26-30-35)37-17-10-19-43-40-13-4-7-21-47(40)55-52(37)43/h1-37H;1-33H;1-31H.
What are the key properties of N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine?
N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 2353.87 g/mol, XLogP of 50.76, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-dibenzofuran-4-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine;N,N-bis[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 165057038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).