12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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

C47H31N3 — CID 146391760

IUPAC12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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
SMILESCC1(C)c2ccccc2-c2c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)nc(-c3cc4ccccc4c4ccccc34)nc21
InChIInChI=1S/C47H31N3/c1-47(2)40-22-12-11-21-36(40)43-44(47)48-45(39-25-32-17-7-8-18-33(32)34-19-9-10-20-35(34)39)49-46(43)50-41-26-30-15-5-3-13-28(30)23-37(41)38-24-29-14-4-6-16-31(29)27-42(38)50/h3-27H,1-2H3
InChIKeyKBQXSLKYQCWHHN-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.16
Rot. Bonds2

About 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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

12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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 (PubChem CID 146391760) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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.

Molecular Properties

Compound Name12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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
PubChem CID146391760
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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
SMILESCC1(C)c2ccccc2-c2c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)nc(-c3cc4ccccc4c4ccccc34)nc21
InChIInChI=1S/C47H31N3/c1-47(2)40-22-12-11-21-36(40)43-44(47)48-45(39-25-32-17-7-8-18-33(32)34-19-9-10-20-35(34)39)49-46(43)50-41-26-30-15-5-3-13-28(30)23-37(41)38-24-29-14-4-6-16-31(29)27-42(38)50/h3-27H,1-2H3
InChIKeyKBQXSLKYQCWHHN-UHFFFAOYSA-N
XLogP12.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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 with MolForge

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Related Compounds

5-(4-benzo[b]carbazol-5-yl-9,9-dimethylindeno[2,1-d]pyrimidin-2-yl)-2-[(Z)-prop-1-enyl]aniline
CID 146181811
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
7-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 130334173
4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391902
2-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 118427232
5-(2-dibenzofuran-2-yl-9,9-dimethyl-7-naphthalen-2-ylindeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
CID 137433710
14-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130334281
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602
5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 130334318
5-[5,5-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146181776
12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-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 146392053
5-[2-(9,9-dimethylfluoren-2-yl)quinazolin-4-yl]benzo[b]carbazole
CID 139361806

Frequently Asked Questions

What is the IUPAC name of 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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?
The IUPAC name of 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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 146391760) is 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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.
What is the SMILES notation for 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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?
The canonical SMILES for 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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 is CC1(C)c2ccccc2-c2c(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)nc(-c3cc4ccccc4c4ccccc34)nc21.
What is the InChIKey of 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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?
The InChIKey is KBQXSLKYQCWHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-47(2)40-22-12-11-21-36(40)43-44(47)48-45(39-25-32-17-7-8-18-33(32)34-19-9-10-20-35(34)39)49-46(43)50-41-26-30-15-5-3-13-28(30)23-37(41)38-24-29-14-4-6-16-31(29)27-42(38)50/h3-27H,1-2H3.
What are the key properties of 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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?
12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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 has a molecular weight of 637.79 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-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 is sourced from PubChem (CID 146391760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).