12-[4-(4-pyridin-2-ylphenyl)quinazolin-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

C39H24N4 — CID 139362309

IUPAC12-[4-(4-pyridin-2-ylphenyl)quinazolin-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
SMILESc1ccc(-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc4ccccc34)cc2)nc1
InChIInChI=1S/C39H24N4/c1-2-11-29-24-36-32(23-28(29)10-1)37-30-12-4-3-9-25(30)20-21-35(37)43(36)39-41-34-15-6-5-13-31(34)38(42-39)27-18-16-26(17-19-27)33-14-7-8-22-40-33/h1-24H
InChIKeyLPPRVUQSFJYYRC-UHFFFAOYSA-N
MW548.65 g/mol
LogP9.76
Rot. Bonds3

About 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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-pyridin-2-ylphenyl)quinazolin-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 139362309) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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-pyridin-2-ylphenyl)quinazolin-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 CID139362309
Molecular FormulaC39H24N4
Molecular Weight548.65 g/mol
Exact Mass548.20
IUPAC Name12-[4-(4-pyridin-2-ylphenyl)quinazolin-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
SMILESc1ccc(-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc4ccccc34)cc2)nc1
InChIInChI=1S/C39H24N4/c1-2-11-29-24-36-32(23-28(29)10-1)37-30-12-4-3-9-25(30)20-21-35(37)43(36)39-41-34-15-6-5-13-31(34)38(42-39)27-18-16-26(17-19-27)33-14-7-8-22-40-33/h1-24H
InChIKeyLPPRVUQSFJYYRC-UHFFFAOYSA-N
XLogP9.76
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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

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Related Compounds

12-[4-(7-phenylbenzo[c]carbazol-10-yl)quinazolin-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 139361712
12-(4-dibenzofuran-3-ylquinazolin-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 139361741
9-phenyl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215710
12-(4-naphthalen-2-yl-7-phenylquinazolin-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 139361469
12-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]-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 118535711
3-benzo[c]carbazol-7-yl-5-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 146375569
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-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 131999015
7-(4-phenylquinazolin-2-yl)-10-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692460
9-benzo[b]carbazol-5-yl-7-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]benzo[c]carbazole
CID 162481400
12-[4-[3-(4-phenylphenyl)phenyl]quinazolin-2-yl]-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 118535672
22-(4-naphthalen-2-ylquinazolin-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 154597968
7-(4-phenylphenyl)-10-[7-(4-phenylquinazolin-2-yl)benzo[c]carbazol-10-yl]benzo[c]carbazole;7-(4-phenylphenyl)-10-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 165103211

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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-pyridin-2-ylphenyl)quinazolin-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 139362309) is 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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-pyridin-2-ylphenyl)quinazolin-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-pyridin-2-ylphenyl)quinazolin-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 c1ccc(-c2ccc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)nc4ccccc34)cc2)nc1.
What is the InChIKey of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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 LPPRVUQSFJYYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-2-11-29-24-36-32(23-28(29)10-1)37-30-12-4-3-9-25(30)20-21-35(37)43(36)39-41-34-15-6-5-13-31(34)38(42-39)27-18-16-26(17-19-27)33-14-7-8-22-40-33/h1-24H.
What are the key properties of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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-pyridin-2-ylphenyl)quinazolin-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 548.65 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-pyridin-2-ylphenyl)quinazolin-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 139362309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).