12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C40H26N4 — CID 153453070

IUPAC12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILES[C-]#[N+]c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)nc3c2C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C40H26N4/c1-40(2)32-15-9-8-14-30(32)38-36(40)37(25-16-19-28(41-3)20-17-25)42-39(43-38)44-33-21-18-24-10-6-7-13-29(24)35(33)31-22-26-11-4-5-12-27(26)23-34(31)44/h4-23H,1-2H3
InChIKeyOAFVZONZCOGPMK-UHFFFAOYSA-N
MW562.68 g/mol
LogP10.40
Rot. Bonds2

About 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 153453070) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID153453070
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILES[C-]#[N+]c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)nc3c2C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C40H26N4/c1-40(2)32-15-9-8-14-30(32)38-36(40)37(25-16-19-28(41-3)20-17-25)42-39(43-38)44-33-21-18-24-10-6-7-13-29(24)35(33)31-22-26-11-4-5-12-27(26)23-34(31)44/h4-23H,1-2H3
InChIKeyOAFVZONZCOGPMK-UHFFFAOYSA-N
XLogP10.40
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene 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

5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 153453081
5-[4-(3,5-diphenylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433547
5-[5,5-dimethyl-4-(9-phenylcarbazol-2-yl)indeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433938
12-[4-(9,9-dimethylfluoren-2-yl)pteridin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139361742
13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162473012
13-(4-dibenzothiophen-4-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162472972
11-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 130333933
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 162173390
13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene;2-chloro-4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidine;13-(4-dibenzothiophen-3-yl-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 163731740
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 153453093
12-[2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylindeno[1,2-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 146392064
22-(7,7-dimethylbenzo[e]perimidin-2-yl)-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154597941

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 153453070) is 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is [C-]#[N+]c1ccc(-c2nc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)nc3c2C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is OAFVZONZCOGPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-40(2)32-15-9-8-14-30(32)38-36(40)37(25-16-19-28(41-3)20-17-25)42-39(43-38)44-33-21-18-24-10-6-7-13-29(24)35(33)31-22-26-11-4-5-12-27(26)23-34(31)44/h4-23H,1-2H3.
What are the key properties of 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 562.68 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 153453070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).