12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine

C47H38N4 — CID 145156428

IUPAC12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine
SMILESCc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.c1ccc(-c2cccc(C3NNC(c4ccccc4)N3)c2)cc1
InChIInChI=1S/C27H19N.C20H19N3/c1-18-7-6-10-21(17-18)28-24-15-13-19-8-2-4-11-22(19)26(24)27-23-12-5-3-9-20(23)14-16-25(27)28;1-3-8-15(9-4-1)17-12-7-13-18(14-17)20-21-19(22-23-20)16-10-5-2-6-11-16/h2-17H,1H3;1-14,19-23H
InChIKeyDIVIUEKGRUYFBL-UHFFFAOYSA-N
MW658.85 g/mol
LogP11.15
Rot. Bonds4

About 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine

12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine (PubChem CID 145156428) has the molecular formula C47H38N4 and a molecular weight of 658.85 g/mol. Its IUPAC name is 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine.

Molecular Properties

Compound Name12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine
PubChem CID145156428
Molecular FormulaC47H38N4
Molecular Weight658.85 g/mol
Exact Mass658.31
IUPAC Name12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine
SMILESCc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.c1ccc(-c2cccc(C3NNC(c4ccccc4)N3)c2)cc1
InChIInChI=1S/C27H19N.C20H19N3/c1-18-7-6-10-21(17-18)28-24-15-13-19-8-2-4-11-22(19)26(24)27-23-12-5-3-9-20(23)14-16-25(27)28;1-3-8-15(9-4-1)17-12-7-13-18(14-17)20-21-19(22-23-20)16-10-5-2-6-11-16/h2-17H,1H3;1-14,19-23H
InChIKeyDIVIUEKGRUYFBL-UHFFFAOYSA-N
XLogP11.15
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126501118
3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-9-phenylcarbazole
CID 170061394
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-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 163536905
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
7-phenyl-10-[7-(3-phenylphenyl)benzo[c]carbazol-10-yl]benzo[c]carbazole
CID 129290171
12-phenyl-16-(3-phenylphenyl)-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 154589180
9-[3-[4-(4-methylphenyl)phenyl]phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170201902
9-[4-(3-methylphenyl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170201895
12-[3-(3-methyl-10-naphthalen-1-ylanthracen-9-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 144517431
10-methyl-7-phenylbenzo[c]carbazole
CID 66635542
N-methyl-N-phenyl-7-(3-phenylphenyl)benzo[c]carbazol-11-amine
CID 126631363
9-(4-methylphenyl)-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126501127

Frequently Asked Questions

What is the IUPAC name of 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine?
The IUPAC name of 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine (CID 145156428) is 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine.
What is the SMILES notation for 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine?
The canonical SMILES for 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine is Cc1cccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.c1ccc(-c2cccc(C3NNC(c4ccccc4)N3)c2)cc1.
What is the InChIKey of 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine?
The InChIKey is DIVIUEKGRUYFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N.C20H19N3/c1-18-7-6-10-21(17-18)28-24-15-13-19-8-2-4-11-22(19)26(24)27-23-12-5-3-9-20(23)14-16-25(27)28;1-3-8-15(9-4-1)17-12-7-13-18(14-17)20-21-19(22-23-20)16-10-5-2-6-11-16/h2-17H,1H3;1-14,19-23H.
What are the key properties of 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine?
12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine has a molecular weight of 658.85 g/mol, XLogP of 11.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine is sourced from PubChem (CID 145156428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).