5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C37H29N3 — CID 126605282

IUPAC5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1C=C(N2c3ccccc3-n3c4ccc(N5c6ccccc6C6C=CC=CC65)cc4c4cccc2c43)C=CC1
InChIInChI=1S/C37H29N3/c1-24-10-8-11-25(22-24)39-34-17-6-7-18-35(34)40-33-21-20-26(23-30(33)29-14-9-19-36(39)37(29)40)38-31-15-4-2-12-27(31)28-13-3-5-16-32(28)38/h2-9,11-24,27,31H,10H2,1H3
InChIKeyAAAJRNZABACTNC-UHFFFAOYSA-N
MW515.66 g/mol
LogP9.44
Rot. Bonds2

About 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 126605282) has the molecular formula C37H29N3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID126605282
Molecular FormulaC37H29N3
Molecular Weight515.66 g/mol
Exact Mass515.24
IUPAC Name5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1C=C(N2c3ccccc3-n3c4ccc(N5c6ccccc6C6C=CC=CC65)cc4c4cccc2c43)C=CC1
InChIInChI=1S/C37H29N3/c1-24-10-8-11-25(22-24)39-34-17-6-7-18-35(34)40-33-21-20-26(23-30(33)29-14-9-19-36(39)37(29)40)38-31-15-4-2-12-27(31)28-13-3-5-16-32(28)38/h2-9,11-24,27,31H,10H2,1H3
InChIKeyAAAJRNZABACTNC-UHFFFAOYSA-N
XLogP9.44
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

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CID 166928424
5-methyl-10-(3-methylcyclohexa-1,5-dien-1-yl)phenazine
CID 145186541
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-carbazol-9-yl-2,4,6-trimethylphenyl]carbazole
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2-(4a,9a-dihydrocarbazol-9-yl)-9-carbazol-9-yl-12-dibenzofuran-2-yl-5-phenylindolo[3,2-c]carbazole
CID 71059003
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
9-[6-[3-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163719008
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
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-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775

Frequently Asked Questions

What is the IUPAC name of 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 126605282) is 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1C=C(N2c3ccccc3-n3c4ccc(N5c6ccccc6C6C=CC=CC65)cc4c4cccc2c43)C=CC1.
What is the InChIKey of 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is AAAJRNZABACTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3/c1-24-10-8-11-25(22-24)39-34-17-6-7-18-35(34)40-33-21-20-26(23-30(33)29-14-9-19-36(39)37(29)40)38-31-15-4-2-12-27(31)28-13-3-5-16-32(28)38/h2-9,11-24,27,31H,10H2,1H3.
What are the key properties of 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 515.66 g/mol, XLogP of 9.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4a,9a-dihydrocarbazol-9-yl)-13-(3-methylcyclohexa-1,5-dien-1-yl)-1,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 126605282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).