9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole

C68H48N2 — CID 155471699

IUPAC9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole
SMILESC1=CC2=CC3=C4C(=CC=CC4C2C=C1)c1ccc(-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)C6C=CCCC6N7c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)ccc54)cc2)cc13
InChIInChI=1S/C68H48N2/c1-2-11-43(12-3-1)44-21-23-45(24-22-44)46-25-32-52(33-26-46)69-64-19-8-6-15-56(64)61-40-49(30-37-66(61)69)50-31-38-67-62(41-50)57-16-7-9-20-65(57)70(67)53-34-27-47(28-35-53)48-29-36-55-59-18-10-17-58-54-14-5-4-13-51(54)42-63(68(58)59)60(55)39-48/h1-7,9-18,20-42,54,56,58,64H,8,19H2
InChIKeyNTWGJVJLVAHRCE-UHFFFAOYSA-N
MW893.15 g/mol
LogP17.42
Rot. Bonds6

About 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole

9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole (PubChem CID 155471699) has the molecular formula C68H48N2 and a molecular weight of 893.15 g/mol. Its IUPAC name is 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole.

Molecular Properties

Compound Name9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole
PubChem CID155471699
Molecular FormulaC68H48N2
Molecular Weight893.15 g/mol
Exact Mass892.38
IUPAC Name9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole
SMILESC1=CC2=CC3=C4C(=CC=CC4C2C=C1)c1ccc(-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)C6C=CCCC6N7c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)ccc54)cc2)cc13
InChIInChI=1S/C68H48N2/c1-2-11-43(12-3-1)44-21-23-45(24-22-44)46-25-32-52(33-26-46)69-64-19-8-6-15-56(64)61-40-49(30-37-66(61)69)50-31-38-67-62(41-50)57-16-7-9-20-65(57)70(67)53-34-27-47(28-35-53)48-29-36-55-59-18-10-17-58-54-14-5-4-13-51(54)42-63(68(58)59)60(55)39-48/h1-7,9-18,20-42,54,56,58,64H,8,19H2
InChIKeyNTWGJVJLVAHRCE-UHFFFAOYSA-N
XLogP17.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.15
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole with MolForge

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Related Compounds

9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-[6-[3-[6-(9-phenylcarbazol-3-yl)-1,2,4a,9a-tetrahydrocarbazol-9-yl]phenyl]-1,2-dihydropyridin-2-yl]benzonitrile
CID 155017021
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-[4-(3-methylphenyl)phenyl]-3-[9-[4-(3-methylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 144943124
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
9-phenyl-3-[9-(4-pyridin-3-ylphenyl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 129074552
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-(3,5-diphenylphenyl)-8-[9-(4-phenylphenyl)-4b,7,8,8a-tetrahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 134390506
9-(4-fluorophenyl)-3-[3-[5-[9-(4-fluorophenyl)-4b,8a-dihydrocarbazol-3-yl]-3-[9-(4-fluorophenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-fluorophenyl)carbazol-3-yl]-2-methylphenyl]carbazole
CID 89018420
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
9-phenyl-3-[9-phenyl-6-(9-phenylcarbazol-3-yl)-4a,9a-dihydrocarbazol-3-yl]carbazole
CID 121475725

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole?
The IUPAC name of 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole (CID 155471699) is 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole.
What is the SMILES notation for 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole?
The canonical SMILES for 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole is C1=CC2=CC3=C4C(=CC=CC4C2C=C1)c1ccc(-c2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)C6C=CCCC6N7c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)ccc54)cc2)cc13.
What is the InChIKey of 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole?
The InChIKey is NTWGJVJLVAHRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2/c1-2-11-43(12-3-1)44-21-23-45(24-22-44)46-25-32-52(33-26-46)69-64-19-8-6-15-56(64)61-40-49(30-37-66(61)69)50-31-38-67-62(41-50)57-16-7-9-20-65(57)70(67)53-34-27-47(28-35-53)48-29-36-55-59-18-10-17-58-54-14-5-4-13-51(54)42-63(68(58)59)60(55)39-48/h1-7,9-18,20-42,54,56,58,64H,8,19H2.
What are the key properties of 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole?
9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole has a molecular weight of 893.15 g/mol, XLogP of 17.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2(7),3,5,8,10,14,16,18-nonaenyl)phenyl]-3-[9-[4-(4-phenylphenyl)phenyl]-4b,7,8,8a-tetrahydrocarbazol-3-yl]carbazole is sourced from PubChem (CID 155471699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).