12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C44H28N2 — CID 121246518

IUPAC12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cccc5c4ccc4c5c5c6ccccc6ccc5n4-c4ccccc4)ccc32)cc1
InChIInChI=1S/C44H28N2/c1-3-13-31(14-4-1)45-39-21-10-9-18-36(39)38-28-30(23-25-40(38)45)33-19-11-20-37-35(33)24-27-42-44(37)43-34-17-8-7-12-29(34)22-26-41(43)46(42)32-15-5-2-6-16-32/h1-28H
InChIKeyMMCIOKJSRICOQL-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.85
Rot. Bonds3

About 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 121246518) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID121246518
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cccc5c4ccc4c5c5c6ccccc6ccc5n4-c4ccccc4)ccc32)cc1
InChIInChI=1S/C44H28N2/c1-3-13-31(14-4-1)45-39-21-10-9-18-36(39)38-28-30(23-25-40(38)45)33-19-11-20-37-35(33)24-27-42-44(37)43-34-17-8-7-12-29(34)22-26-41(43)46(42)32-15-5-2-6-16-32/h1-28H
InChIKeyMMCIOKJSRICOQL-UHFFFAOYSA-N
XLogP11.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169
9-(9-phenylcarbazol-3-yl)-12-[4-(9-phenylcarbazol-3-yl)phenyl]-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 121246572
5-phenanthren-3-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369812
2-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351342
15-phenyl-8-[4-(9-phenylcarbazol-2-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaene
CID 164740406
3-(6-naphthalen-1-ylnaphthalen-2-yl)-7-phenylbenzo[c]carbazole
CID 130351343
5-phenanthren-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369811
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
11-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[a]carbazole
CID 144568635
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(7,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3-(6,9-diphenylcarbazol-3-yl)-6-naphthalen-1-yl-9-phenylcarbazole
CID 157256815
16-(3-naphthalen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 174232921
23-(4-naphthalen-1-ylphenyl)-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 170180127

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 121246518) is 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3cc(-c4cccc5c4ccc4c5c5c6ccccc6ccc5n4-c4ccccc4)ccc32)cc1.
What is the InChIKey of 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is MMCIOKJSRICOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-13-31(14-4-1)45-39-21-10-9-18-36(39)38-28-30(23-25-40(38)45)33-19-11-20-37-35(33)24-27-42-44(37)43-34-17-8-7-12-29(34)22-26-41(43)46(42)32-15-5-2-6-16-32/h1-28H.
What are the key properties of 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 584.72 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 121246518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).