3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine

C82H57N5 — CID 89234878

IUPAC3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine
SMILESC1=Cc2c(n(-c3ccccc3)c3ccc(N(C4=CC5C=c6ccccc6=CC5C=C4)c4ccc5c(c4)c4cc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)cc23)CC1
InChIInChI=1S/C82H57N5/c1-4-22-62(23-5-1)85-77-30-16-14-28-71(77)73-50-67(36-40-79(73)85)83(65-34-32-58-44-54-18-10-12-20-56(54)46-60(58)48-65)69-38-42-81-75(52-69)76-53-70(39-43-82(76)87(81)64-26-8-3-9-27-64)84(66-35-33-59-45-55-19-11-13-21-57(55)47-61(59)49-66)68-37-41-80-74(51-68)72-29-15-17-31-78(72)86(80)63-24-6-2-7-25-63/h1-16,18-30,32-53,59,61H,17,31H2
InChIKeyNRUZJIFTUHFZQH-UHFFFAOYSA-N
MW1112.39 g/mol
LogP19.66
Rot. Bonds9

About 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine

3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine (PubChem CID 89234878) has the molecular formula C82H57N5 and a molecular weight of 1112.39 g/mol. Its IUPAC name is 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine
PubChem CID89234878
Molecular FormulaC82H57N5
Molecular Weight1112.39 g/mol
Exact Mass1111.46
IUPAC Name3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine
SMILESC1=Cc2c(n(-c3ccccc3)c3ccc(N(C4=CC5C=c6ccccc6=CC5C=C4)c4ccc5c(c4)c4cc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)cc23)CC1
InChIInChI=1S/C82H57N5/c1-4-22-62(23-5-1)85-77-30-16-14-28-71(77)73-50-67(36-40-79(73)85)83(65-34-32-58-44-54-18-10-12-20-56(54)46-60(58)48-65)69-38-42-81-75(52-69)76-53-70(39-43-82(76)87(81)64-26-8-3-9-27-64)84(66-35-33-59-45-55-19-11-13-21-57(55)47-61(59)49-66)68-37-41-80-74(51-68)72-29-15-17-31-78(72)86(80)63-24-6-2-7-25-63/h1-16,18-30,32-53,59,61H,17,31H2
InChIKeyNRUZJIFTUHFZQH-UHFFFAOYSA-N
XLogP19.66
TPSA21.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001112.39
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine with MolForge

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Related Compounds

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CID 168814011
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N-(4-bromophenyl)-N-naphthalen-2-yl-9-phenylcarbazol-3-amine
CID 118632291
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
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CID 163675377
N,N-dinaphthalen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
CID 89417823
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CID 144650120
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CID 166956432
3-phenyl-4-(9-phenyl-7,8-dihydrocarbazol-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 134320780
1-N-(9a-methyl-9-phenyl-4aH-carbazol-3-yl)-1-N,4-N-di(anthracen-2-yl)-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 163422933

Frequently Asked Questions

What is the IUPAC name of 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine?
The IUPAC name of 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine (CID 89234878) is 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine.
What is the SMILES notation for 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine?
The canonical SMILES for 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine is C1=Cc2c(n(-c3ccccc3)c3ccc(N(C4=CC5C=c6ccccc6=CC5C=C4)c4ccc5c(c4)c4cc(N(c6ccc7cc8ccccc8cc7c6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccccc4)cc23)CC1.
What is the InChIKey of 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine?
The InChIKey is NRUZJIFTUHFZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H57N5/c1-4-22-62(23-5-1)85-77-30-16-14-28-71(77)73-50-67(36-40-79(73)85)83(65-34-32-58-44-54-18-10-12-20-56(54)46-60(58)48-65)69-38-42-81-75(52-69)76-53-70(39-43-82(76)87(81)64-26-8-3-9-27-64)84(66-35-33-59-45-55-19-11-13-21-57(55)47-61(59)49-66)68-37-41-80-74(51-68)72-29-15-17-31-78(72)86(80)63-24-6-2-7-25-63/h1-16,18-30,32-53,59,61H,17,31H2.
What are the key properties of 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine?
3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine has a molecular weight of 1112.39 g/mol, XLogP of 19.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4a,9a-dihydroanthracen-2-yl)-6-N-anthracen-2-yl-9-phenyl-6-N-(9-phenylcarbazol-3-yl)-3-N-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole-3,6-diamine is sourced from PubChem (CID 89234878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).