5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

C49H29N3 — CID 130326392

IUPAC5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccc5c6c(cncc46)-c4ccccc4-5)ccc32)cc1
InChIInChI=1S/C49H29N3/c1-2-12-34(13-3-1)51-44-17-9-8-16-37(44)39-25-32(18-21-45(39)51)33-19-22-46-40(26-33)41-24-30-10-4-5-11-31(30)27-48(41)52(46)47-23-20-38-35-14-6-7-15-36(35)42-28-50-29-43(47)49(38)42/h1-29H
InChIKeyHGUKFNONHWEETP-UHFFFAOYSA-N
MW659.79 g/mol
LogP12.90
Rot. Bonds3

About 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (PubChem CID 130326392) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

Molecular Properties

Compound Name5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
PubChem CID130326392
Molecular FormulaC49H29N3
Molecular Weight659.79 g/mol
Exact Mass659.24
IUPAC Name5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccc5c6c(cncc46)-c4ccccc4-5)ccc32)cc1
InChIInChI=1S/C49H29N3/c1-2-12-34(13-3-1)51-44-17-9-8-16-37(44)39-25-32(18-21-45(39)51)33-19-22-46-40(26-33)41-24-30-10-4-5-11-31(30)27-48(41)52(46)47-23-20-38-35-14-6-7-15-36(35)42-28-50-29-43(47)49(38)42/h1-29H
InChIKeyHGUKFNONHWEETP-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

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Related Compounds

2-(9-fluoranthen-3-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole;7-fluoranthen-3-yl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159351866
2-[9-(12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-6-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole;6-(3-carbazol-9-ylcarbazol-9-yl)-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene;6-(3-phenylcarbazol-9-yl)-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene;6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene;6-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
CID 161334745
3-(9-fluoranthen-3-ylcarbazol-3-yl)-9-phenylcarbazole
CID 71291323
10-[9-(12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-6-yl)carbazol-3-yl]-7-phenylbenzo[c]carbazole
CID 130326341
3-[9-(4-fluoranthen-3-ylnaphthalen-1-yl)carbazol-3-yl]-9-phenylcarbazole
CID 71291329
5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 130326521
2-(7-fluoranthen-3-ylbenzo[c]carbazol-10-yl)-5-phenylbenzo[b]carbazole;7-fluoranthen-3-yl-10-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole;5-fluoranthen-3-yl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole;7-fluoranthen-3-yl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole;5-(3-fluoranthen-3-ylphenyl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole;7-(3-fluoranthen-3-ylphenyl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 161437853
7-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 130326285
6-[9-(4-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaen-18-ylnaphthalen-1-yl)carbazol-3-yl]-2-[9-(6-pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaen-18-ylnaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-9-phenylcarbazole
CID 137420634
7-fluoranthen-3-yl-10-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 137420887
5-[6-phenyl-4-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 155450894
6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
CID 130326339

Frequently Asked Questions

What is the IUPAC name of 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
The IUPAC name of 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (CID 130326392) is 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.
What is the SMILES notation for 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
The canonical SMILES for 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccc5c6c(cncc46)-c4ccccc4-5)ccc32)cc1.
What is the InChIKey of 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
The InChIKey is HGUKFNONHWEETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3/c1-2-12-34(13-3-1)51-44-17-9-8-16-37(44)39-25-32(18-21-45(39)51)33-19-22-46-40(26-33)41-24-30-10-4-5-11-31(30)27-48(41)52(46)47-23-20-38-35-14-6-7-15-36(35)42-28-50-29-43(47)49(38)42/h1-29H.
What are the key properties of 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?
5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]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 5-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is sourced from PubChem (CID 130326392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).