11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole

C49H29N3 — CID 130326452

IUPAC11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc6ccccc6c4n5-c4ccc5c(c4)-c4cccc6cncc-5c46)ccc32)cc1
InChIInChI=1S/C49H29N3/c1-2-11-34(12-3-1)51-45-16-7-6-14-38(45)42-25-31(18-23-46(42)51)32-19-24-47-43(26-32)40-21-17-30-9-4-5-13-36(30)49(40)52(47)35-20-22-37-41(27-35)39-15-8-10-33-28-50-29-44(37)48(33)39/h1-29H
InChIKeyUYRQRDAPHSKNQA-UHFFFAOYSA-N
MW659.79 g/mol
LogP12.90
Rot. Bonds3

About 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole

11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole (PubChem CID 130326452) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole.

Molecular Properties

Compound Name11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
PubChem CID130326452
Molecular FormulaC49H29N3
Molecular Weight659.79 g/mol
Exact Mass659.24
IUPAC Name11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc6ccccc6c4n5-c4ccc5c(c4)-c4cccc6cncc-5c46)ccc32)cc1
InChIInChI=1S/C49H29N3/c1-2-11-34(12-3-1)51-45-16-7-6-14-38(45)42-25-31(18-23-46(42)51)32-19-24-47-43(26-32)40-21-17-30-9-4-5-13-36(30)49(40)52(47)35-20-22-37-41(27-35)39-15-8-10-33-28-50-29-44(37)48(33)39/h1-29H
InChIKeyUYRQRDAPHSKNQA-UHFFFAOYSA-N
XLogP12.90
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole with MolForge

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Related Compounds

8-(9-fluoranthen-8-ylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 130304370
8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-7-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130326284
8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130326655
9-[9-(4-fluoranthen-8-ylphenyl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130304356
11-[4-(3-fluoranthen-8-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304278
11-(4-fluoranthen-8-ylphenyl)-8-[9-(4-phenylphenyl)carbazol-3-yl]benzo[a]carbazole
CID 130304540
11-(12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-3-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130326227
11-[3-(2-fluoranthen-8-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304252
9-[9-[3-(3-fluoranthen-8-ylphenyl)phenyl]carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130304261
5-[4-[4-[8-[9-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)carbazol-3-yl]benzo[a]carbazol-11-yl]phenyl]-3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl]-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 130331128
11-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130326454
11-[3-(3-fluoranthen-3-ylphenyl)phenyl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 130304405

Frequently Asked Questions

What is the IUPAC name of 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The IUPAC name of 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole (CID 130326452) is 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole.
What is the SMILES notation for 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The canonical SMILES for 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc6ccccc6c4n5-c4ccc5c(c4)-c4cccc6cncc-5c46)ccc32)cc1.
What is the InChIKey of 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
The InChIKey is UYRQRDAPHSKNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3/c1-2-11-34(12-3-1)51-45-16-7-6-14-38(45)42-25-31(18-23-46(42)51)32-19-24-47-43(26-32)40-21-17-30-9-4-5-13-36(30)49(40)52(47)35-20-22-37-41(27-35)39-15-8-10-33-28-50-29-44(37)48(33)39/h1-29H.
What are the key properties of 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole?
11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole has a molecular weight of 659.79 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-12-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole is sourced from PubChem (CID 130326452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).