3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole

C57H38N2 — CID 90352520

IUPAC3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESC=C/C=C\c1c(C)c2c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc3c3ccccc3c2c2ccccc12
InChIInChI=1S/C57H38N2/c1-3-4-18-41-36(2)56-51-35-40(29-30-44(51)43-20-9-11-24-48(43)57(56)47-23-10-8-19-42(41)47)59-53-26-15-13-22-46(53)50-34-38(28-32-55(50)59)37-27-31-54-49(33-37)45-21-12-14-25-52(45)58(54)39-16-6-5-7-17-39/h3-35H,1H2,2H3/b18-4-
InChIKeyBQERSUYUERVJBE-LMXLVEHLSA-N
MW750.95 g/mol
LogP15.67
Rot. Bonds5

About 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 90352520) has the molecular formula C57H38N2 and a molecular weight of 750.95 g/mol. Its IUPAC name is 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID90352520
Molecular FormulaC57H38N2
Molecular Weight750.95 g/mol
Exact Mass750.30
IUPAC Name3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESC=C/C=C\c1c(C)c2c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc3c3ccccc3c2c2ccccc12
InChIInChI=1S/C57H38N2/c1-3-4-18-41-36(2)56-51-35-40(29-30-44(51)43-20-9-11-24-48(43)57(56)47-23-10-8-19-42(41)47)59-53-26-15-13-22-46(53)50-34-38(28-32-55(50)59)37-27-31-54-49(33-37)45-21-12-14-25-52(45)58(54)39-16-6-5-7-17-39/h3-35H,1H2,2H3/b18-4-
InChIKeyBQERSUYUERVJBE-LMXLVEHLSA-N
XLogP15.67
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole with MolForge

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Related Compounds

3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-ethenyl-9-phenyl-6-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 139517794
9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 166761715
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
10-[(1Z)-buta-1,3-dienyl]-N-[(E)-2-(10-ethylideneindolo[1,2-a]indol-11-yl)ethenyl]-9-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-3-amine
CID 118190996
1-[(1Z)-buta-1,3-dienyl]-2-methyl-3-phenyl-10-(9-phenylcarbazol-3-yl)pyrrolo[3,2-a]carbazole-6-carbonitrile
CID 134604240
6-methyl-2-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole
CID 118330173
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846

Frequently Asked Questions

What is the IUPAC name of 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole (CID 90352520) is 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole is C=C/C=C\c1c(C)c2c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc3c3ccccc3c2c2ccccc12.
What is the InChIKey of 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is BQERSUYUERVJBE-LMXLVEHLSA-N. The full InChI is InChI=1S/C57H38N2/c1-3-4-18-41-36(2)56-51-35-40(29-30-44(51)43-20-9-11-24-48(43)57(56)47-23-10-8-19-42(41)47)59-53-26-15-13-22-46(53)50-34-38(28-32-55(50)59)37-27-31-54-49(33-37)45-21-12-14-25-52(45)58(54)39-16-6-5-7-17-39/h3-35H,1H2,2H3/b18-4-.
What are the key properties of 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 750.95 g/mol, XLogP of 15.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 90352520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).