9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene

C42H30N2 — CID 145280602

IUPAC9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
SMILESC1=CC2c3cc(-n4c5ccccc5c5c6c(ccc7ccccc76)c6c(c54)C=CCC6)ccc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C42H30N2/c1-2-13-28(14-3-1)43-37-20-10-8-17-32(37)36-26-29(23-25-39(36)43)44-38-21-11-9-19-35(38)41-40-30-15-5-4-12-27(30)22-24-33(40)31-16-6-7-18-34(31)42(41)44/h1-5,7-15,17-26,32,37H,6,16H2
InChIKeyIWDJLLADUJXIKJ-UHFFFAOYSA-N
MW562.72 g/mol
LogP10.78
Rot. Bonds2

About 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene

9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene (PubChem CID 145280602) has the molecular formula C42H30N2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene.

Molecular Properties

Compound Name9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
PubChem CID145280602
Molecular FormulaC42H30N2
Molecular Weight562.72 g/mol
Exact Mass562.24
IUPAC Name9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
SMILESC1=CC2c3cc(-n4c5ccccc5c5c6c(ccc7ccccc76)c6c(c54)C=CCC6)ccc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C42H30N2/c1-2-13-28(14-3-1)43-37-20-10-8-17-32(37)36-26-29(23-25-39(36)43)44-38-21-11-9-19-35(38)41-40-30-15-5-4-12-27(30)22-24-33(40)31-16-6-7-18-34(31)42(41)44/h1-5,7-15,17-26,32,37H,6,16H2
InChIKeyIWDJLLADUJXIKJ-UHFFFAOYSA-N
XLogP10.78
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913943
12-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole
CID 123460055
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145
9-[9-(4-phenylcyclohexa-1,3-dien-1-yl)-4a,9a-dihydrocarbazol-3-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
CID 166702992
1-methyl-2-(2-methylphenyl)-9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 135191733
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
N-cyclohexa-1,3-dien-1-yl-9-phenyl-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazol-3-amine
CID 71016335
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944

Frequently Asked Questions

What is the IUPAC name of 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene?
The IUPAC name of 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene (CID 145280602) is 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene.
What is the SMILES notation for 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene?
The canonical SMILES for 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene is C1=CC2c3cc(-n4c5ccccc5c5c6c(ccc7ccccc76)c6c(c54)C=CCC6)ccc3N(c3ccccc3)C2C=C1.
What is the InChIKey of 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene?
The InChIKey is IWDJLLADUJXIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2/c1-2-13-28(14-3-1)43-37-20-10-8-17-32(37)36-26-29(23-25-39(36)43)44-38-21-11-9-19-35(38)41-40-30-15-5-4-12-27(30)22-24-33(40)31-16-6-7-18-34(31)42(41)44/h1-5,7-15,17-26,32,37H,6,16H2.
What are the key properties of 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene?
9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene has a molecular weight of 562.72 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene is sourced from PubChem (CID 145280602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).