12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C42H28N4 — CID 146391711

IUPAC12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c(-c3ccc4cccnc4c3)nc21
InChIInChI=1S/C42H28N4/c1-42(2)34-16-8-7-15-32(34)38-40(42)44-37(29-18-17-26-13-9-21-43-35(26)23-29)41(45-38)46-36-24-28-12-4-3-11-27(28)22-33(36)31-20-19-25-10-5-6-14-30(25)39(31)46/h3-24H,1-2H3
InChIKeyKJRCJBOJQNHCAA-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.40
Rot. Bonds2

About 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 146391711) has the molecular formula C42H28N4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID146391711
Molecular FormulaC42H28N4
Molecular Weight588.71 g/mol
Exact Mass588.23
IUPAC Name12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c(-c3ccc4cccnc4c3)nc21
InChIInChI=1S/C42H28N4/c1-42(2)34-16-8-7-15-32(34)38-40(42)44-37(29-18-17-26-13-9-21-43-35(26)23-29)41(45-38)46-36-24-28-12-4-3-11-27(28)22-33(36)31-20-19-25-10-5-6-14-30(25)39(31)46/h3-24H,1-2H3
InChIKeyKJRCJBOJQNHCAA-UHFFFAOYSA-N
XLogP10.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

5-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)benzo[b]carbazole
CID 146391643
5-[4-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)phenyl]benzo[b]carbazole
CID 137433463
13-[9,9-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472832
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
5-(2-dibenzothiophen-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)benzo[b]carbazole
CID 137433801
13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-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 162472954
13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-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 162472812
5-(9,9-dimethyl-4-quinolin-6-ylindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
CID 146391671
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602
13-[9,9-dimethyl-2-(9-phenylcarbazol-4-yl)indeno[1,2-b]pyrazin-3-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 162473051
12-[9,9-dimethyl-7-phenyl-3-(9-phenylcarbazol-2-yl)indeno[1,2-b]pyrazin-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 146392066
4-(9,9-dimethylfluoren-2-yl)-12-(3-phenylbenzo[h]quinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163557434

Frequently Asked Questions

What is the IUPAC name of 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 146391711) is 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c(-c3ccc4cccnc4c3)nc21.
What is the InChIKey of 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is KJRCJBOJQNHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4/c1-42(2)34-16-8-7-15-32(34)38-40(42)44-37(29-18-17-26-13-9-21-43-35(26)23-29)41(45-38)46-36-24-28-12-4-3-11-27(28)22-33(36)31-20-19-25-10-5-6-14-30(25)39(31)46/h3-24H,1-2H3.
What are the key properties of 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 588.71 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9,9-dimethyl-2-quinolin-7-ylindeno[1,2-b]pyrazin-3-yl)-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 146391711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).