2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

C138H93N9 — CID 58613035

IUPAC2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-n4c5ccccc5c5c4c4c6ccccc6n(-c6ccc7c(N(c8ccccc8)c8ccccc8)c8ccccc8c(N(c8ccccc8)c8ccccc8)c7c6)c4c4c6ccccc6n(-c6ccc7c(N(c8ccccc8)c8ccccc8)c8ccccc8c(N(c8ccccc8)c8ccccc8)c7c6)c54)ccc23)cc1
InChIInChI=1S/C138H93N9/c1-13-49-94(50-14-1)139(95-51-15-2-16-52-95)130-109-73-37-40-76-112(109)133(142(100-61-25-7-26-62-100)101-63-27-8-28-64-101)121-91-106(85-88-115(121)130)145-124-82-46-43-79-118(124)127-136(145)128-119-80-44-47-83-125(119)146(107-86-89-116-122(92-107)134(143(102-65-29-9-30-66-102)103-67-31-10-32-68-103)113-77-41-38-74-110(113)131(116)140(96-53-17-3-18-54-96)97-55-19-4-20-56-97)138(128)129-120-81-45-48-84-126(120)147(137(127)129)108-87-90-117-123(93-108)135(144(104-69-33-11-34-70-104)105-71-35-12-36-72-105)114-78-42-39-75-111(114)132(117)141(98-57-21-5-22-58-98)99-59-23-6-24-60-99/h1-93H
InChIKeyRDWUMELXAVEENP-UHFFFAOYSA-N
MW1877.32 g/mol
LogP38.72
Rot. Bonds21

About 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (PubChem CID 58613035) has the molecular formula C138H93N9 and a molecular weight of 1877.32 g/mol. Its IUPAC name is 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
PubChem CID58613035
Molecular FormulaC138H93N9
Molecular Weight1877.32 g/mol
Exact Mass1875.76
IUPAC Name2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESc1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-n4c5ccccc5c5c4c4c6ccccc6n(-c6ccc7c(N(c8ccccc8)c8ccccc8)c8ccccc8c(N(c8ccccc8)c8ccccc8)c7c6)c4c4c6ccccc6n(-c6ccc7c(N(c8ccccc8)c8ccccc8)c8ccccc8c(N(c8ccccc8)c8ccccc8)c7c6)c54)ccc23)cc1
InChIInChI=1S/C138H93N9/c1-13-49-94(50-14-1)139(95-51-15-2-16-52-95)130-109-73-37-40-76-112(109)133(142(100-61-25-7-26-62-100)101-63-27-8-28-64-101)121-91-106(85-88-115(121)130)145-124-82-46-43-79-118(124)127-136(145)128-119-80-44-47-83-125(119)146(107-86-89-116-122(92-107)134(143(102-65-29-9-30-66-102)103-67-31-10-32-68-103)113-77-41-38-74-110(113)131(116)140(96-53-17-3-18-54-96)97-55-19-4-20-56-97)138(128)129-120-81-45-48-84-126(120)147(137(127)129)108-87-90-117-123(93-108)135(144(104-69-33-11-34-70-104)105-71-35-12-36-72-105)114-78-42-39-75-111(114)132(117)141(98-57-21-5-22-58-98)99-59-23-6-24-60-99/h1-93H
InChIKeyRDWUMELXAVEENP-UHFFFAOYSA-N
XLogP38.72
TPSA34.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001877.32
LogP ≤ 538.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine with MolForge

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Related Compounds

2-N,2-N,6-N,6-N,9-N,9-N,10-N-heptakis-phenyl-10-N-(9-phenylcarbazol-3-yl)anthracene-2,6,9,10-tetramine
CID 172546753
N,N-diphenyl-4-[25-[4-(N-phenylanilino)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaen-9-yl]aniline
CID 118667460
4-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)-N,N-diphenylaniline
CID 126720171
N-[4-(18,21-diphenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139505661
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N,N,12-triphenyl-5-[4-(N-phenylanilino)phenyl]indolo[2,3-g]carbazol-3-amine
CID 118122844
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
7-(5-naphthalen-2-ylindolo[3,2-c]carbazol-12-yl)-N,N-diphenylnaphthalen-2-amine
CID 145273348
N-(4-carbazol-9-ylphenyl)-10-naphthalen-2-yl-N-phenylanthracen-9-amine
CID 58273881
3-[2-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-N,N-diphenylaniline
CID 170132805

Frequently Asked Questions

What is the IUPAC name of 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The IUPAC name of 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (CID 58613035) is 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.
What is the SMILES notation for 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The canonical SMILES for 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3cc(-n4c5ccccc5c5c4c4c6ccccc6n(-c6ccc7c(N(c8ccccc8)c8ccccc8)c8ccccc8c(N(c8ccccc8)c8ccccc8)c7c6)c4c4c6ccccc6n(-c6ccc7c(N(c8ccccc8)c8ccccc8)c8ccccc8c(N(c8ccccc8)c8ccccc8)c7c6)c54)ccc23)cc1.
What is the InChIKey of 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The InChIKey is RDWUMELXAVEENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H93N9/c1-13-49-94(50-14-1)139(95-51-15-2-16-52-95)130-109-73-37-40-76-112(109)133(142(100-61-25-7-26-62-100)101-63-27-8-28-64-101)121-91-106(85-88-115(121)130)145-124-82-46-43-79-118(124)127-136(145)128-119-80-44-47-83-125(119)146(107-86-89-116-122(92-107)134(143(102-65-29-9-30-66-102)103-67-31-10-32-68-103)113-77-41-38-74-110(113)131(116)140(96-53-17-3-18-54-96)97-55-19-4-20-56-97)138(128)129-120-81-45-48-84-126(120)147(137(127)129)108-87-90-117-123(93-108)135(144(104-69-33-11-34-70-104)105-71-35-12-36-72-105)114-78-42-39-75-111(114)132(117)141(98-57-21-5-22-58-98)99-59-23-6-24-60-99/h1-93H.
What are the key properties of 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine has a molecular weight of 1877.32 g/mol, XLogP of 38.72, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18,27-bis[9,10-bis(N-phenylanilino)anthracen-2-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 58613035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).