8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine

C90H60N6 — CID 90892132

IUPAC8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine
SMILESC1=CC2C(C=C1N(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1cc3cc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4c3c3ccccc13)c1ccccc1N2c1ccccc1
InChIInChI=1S/C90H60N6/c1-5-25-60(26-6-1)93-80-41-21-17-35-70(80)76-55-64(45-49-84(76)93)91(65-46-50-85-77(56-65)71-36-18-22-42-81(71)94(85)61-27-7-2-8-28-61)88-53-59-54-89(69-34-14-16-40-75(69)90(59)74-39-15-13-33-68(74)88)92(66-47-51-86-78(57-66)72-37-19-23-43-82(72)95(86)62-29-9-3-10-30-62)67-48-52-87-79(58-67)73-38-20-24-44-83(73)96(87)63-31-11-4-12-32-63/h1-58,76,84H
InChIKeyQBJDSFCDFHRRTG-UHFFFAOYSA-N
MW1225.51 g/mol
LogP23.80
Rot. Bonds10

About 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine

8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine (PubChem CID 90892132) has the molecular formula C90H60N6 and a molecular weight of 1225.51 g/mol. Its IUPAC name is 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine.

Molecular Properties

Compound Name8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine
PubChem CID90892132
Molecular FormulaC90H60N6
Molecular Weight1225.51 g/mol
Exact Mass1224.49
IUPAC Name8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine
SMILESC1=CC2C(C=C1N(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1cc3cc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4c3c3ccccc13)c1ccccc1N2c1ccccc1
InChIInChI=1S/C90H60N6/c1-5-25-60(26-6-1)93-80-41-21-17-35-70(80)76-55-64(45-49-84(76)93)91(65-46-50-85-77(56-65)71-36-18-22-42-81(71)94(85)61-27-7-2-8-28-61)88-53-59-54-89(69-34-14-16-40-75(69)90(59)74-39-15-13-33-68(74)88)92(66-47-51-86-78(57-66)72-37-19-23-43-82(72)95(86)62-29-9-3-10-30-62)67-48-52-87-79(58-67)73-38-20-24-44-83(73)96(87)63-31-11-4-12-32-63/h1-58,76,84H
InChIKeyQBJDSFCDFHRRTG-UHFFFAOYSA-N
XLogP23.80
TPSA24.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.51
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine
CID 163446293
9-(cyclohexen-1-yl)-N-phenyl-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 163888660
3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N-tris(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 118485799
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 89059839
1-N,3-N-dinaphthalen-1-yl-3-N-[9-phenyl-6-(4-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-1-N-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
CID 89030421
N-(4a,9b-dihydrodibenzothiophen-2-yl)-N-naphtho[2,1-b][1]benzofuran-8-yl-9-phenylcarbazol-3-amine
CID 170034736
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725
3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 170410427
3-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456140
3-N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-1-N-(4-carbazol-9-ylphenyl)-2,4,6-trimethyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 87664499
1-N,3-N,5-N-triphenyl-5-N-[9-phenyl-6-(4-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-1-N,3-N-bis[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]benzene-1,3,5-triamine
CID 89234982

Frequently Asked Questions

What is the IUPAC name of 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine?
The IUPAC name of 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine (CID 90892132) is 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine.
What is the SMILES notation for 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine?
The canonical SMILES for 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine is C1=CC2C(C=C1N(c1ccc3c(c1)c1ccccc1n3-c1ccccc1)c1cc3cc(N(c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4ccccc4c3c3ccccc13)c1ccccc1N2c1ccccc1.
What is the InChIKey of 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine?
The InChIKey is QBJDSFCDFHRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60N6/c1-5-25-60(26-6-1)93-80-41-21-17-35-70(80)76-55-64(45-49-84(76)93)91(65-46-50-85-77(56-65)71-36-18-22-42-81(71)94(85)61-27-7-2-8-28-61)88-53-59-54-89(69-34-14-16-40-75(69)90(59)74-39-15-13-33-68(74)88)92(66-47-51-86-78(57-66)72-37-19-23-43-82(72)95(86)62-29-9-3-10-30-62)67-48-52-87-79(58-67)73-38-20-24-44-83(73)96(87)63-31-11-4-12-32-63/h1-58,76,84H.
What are the key properties of 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine?
8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine has a molecular weight of 1225.51 g/mol, XLogP of 23.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-5-N,5-N,8-N-tris(9-phenylcarbazol-3-yl)benzo[c]phenanthrene-5,8-diamine is sourced from PubChem (CID 90892132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).