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

C48H36N2 — CID 166702992

IUPAC9-[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
SMILESC1=Cc2c(c3ccc4ccccc4c3c3c4ccccc4n(C4=CC5c6ccccc6N(C6=CC=C(c7ccccc7)CC6)C5C=C4)c23)CC1
InChIInChI=1S/C48H36N2/c1-2-12-31(13-3-1)32-22-25-34(26-23-32)49-43-20-10-8-17-38(43)42-30-35(27-29-45(42)49)50-44-21-11-9-19-41(44)47-46-36-15-5-4-14-33(36)24-28-39(46)37-16-6-7-18-40(37)48(47)50/h1-5,7-15,17-22,24-25,27-30,42,45H,6,16,23,26H2
InChIKeyZVMZCXDGXFTSDQ-UHFFFAOYSA-N
MW640.83 g/mol
LogP12.20
Rot. Bonds3

About 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

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 (PubChem CID 166702992) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID166702992
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name9-[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
SMILESC1=Cc2c(c3ccc4ccccc4c3c3c4ccccc4n(C4=CC5c6ccccc6N(C6=CC=C(c7ccccc7)CC6)C5C=C4)c23)CC1
InChIInChI=1S/C48H36N2/c1-2-12-31(13-3-1)32-22-25-34(26-23-32)49-43-20-10-8-17-38(43)42-30-35(27-29-45(42)49)50-44-21-11-9-19-41(44)47-46-36-15-5-4-14-33(36)24-28-39(46)37-16-6-7-18-40(37)48(47)50/h1-5,7-15,17-22,24-25,27-30,42,45H,6,16,23,26H2
InChIKeyZVMZCXDGXFTSDQ-UHFFFAOYSA-N
XLogP12.20
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145
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-[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
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(2-phenylcarbazol-9-yl)-4a,9a-dihydrocarbazol-3-yl]-2-phenylcarbazole
CID 123923868
(2E,4E)-1-[4-(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-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine
CID 166702498
5-[3-carbazol-9-yl-5-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]-12-[3-(12-phenyl-7a,12a-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]-10,11-dihydroindolo[3,2-c]carbazole
CID 163433425
3-carbazol-9-yl-1-(3-carbazol-9-yl-4a,9a-dihydrocarbazol-9-yl)-[1]benzofuro[2,3-c]pyridine
CID 70875250
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163868967
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4a,9a-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 139456080
3-(10-naphtho[2,1-b][1]benzofuran-10-ylanthracen-9-yl)-9-phenyl-4a,9a-dihydrocarbazole
CID 171405969

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2c(c3ccc4ccccc4c3c3c4ccccc4n(C4=CC5c6ccccc6N(C6=CC=C(c7ccccc7)CC6)C5C=C4)c23)CC1.
What is the InChIKey of 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?
The InChIKey is ZVMZCXDGXFTSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-2-12-31(13-3-1)32-22-25-34(26-23-32)49-43-20-10-8-17-38(43)42-30-35(27-29-45(42)49)50-44-21-11-9-19-41(44)47-46-36-15-5-4-14-33(36)24-28-39(46)37-16-6-7-18-40(37)48(47)50/h1-5,7-15,17-22,24-25,27-30,42,45H,6,16,23,26H2.
What are the key properties of 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?
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 has a molecular weight of 640.83 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166702992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).