12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C39H24N4 — CID 147461570

IUPAC12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESc1ccc(-c2ccc(-c3nc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)nc4ccccc34)cc2)nc1
InChIInChI=1S/C39H24N4/c1-2-10-29-24-36-32(23-28(29)9-1)30-14-7-11-26-12-8-17-35(37(26)30)43(36)39-41-34-16-4-3-13-31(34)38(42-39)27-20-18-25(19-21-27)33-15-5-6-22-40-33/h1-24H
InChIKeyFAAOUKPVZMYBLN-UHFFFAOYSA-N
MW548.65 g/mol
LogP10.12
Rot. Bonds3

About 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 147461570) 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[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID147461570
Molecular FormulaC39H24N4
Molecular Weight548.65 g/mol
Exact Mass548.20
IUPAC Name12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESc1ccc(-c2ccc(-c3nc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)nc4ccccc34)cc2)nc1
InChIInChI=1S/C39H24N4/c1-2-10-29-24-36-32(23-28(29)9-1)30-14-7-11-26-12-8-17-35(37(26)30)43(36)39-41-34-16-4-3-13-31(34)38(42-39)27-20-18-25(19-21-27)33-15-5-6-22-40-33/h1-24H
InChIKeyFAAOUKPVZMYBLN-UHFFFAOYSA-N
XLogP10.12
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

12-(4-pyridin-2-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788819
12-(4-dibenzofuran-1-ylquinazolin-2-yl)-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 149123745
12-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788802
8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214105
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
2-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158214446
12-[4-(9H-carbazol-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155789211
8-(4-carbazol-9-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 159588974
N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yl-6-phenylpyridin-3-amine
CID 129134079
19-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-2,16-dioxa-9,19-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene
CID 155419303
8-(4-dibenzofuran-1-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(4-dibenzofuran-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(4-dibenzofuran-3-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 158048904
12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[8-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-quinolin-8-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158106653

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 147461570) is 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is c1ccc(-c2ccc(-c3nc(N4c5cc6ccccc6cc5-c5cccc6cccc4c56)nc4ccccc34)cc2)nc1.
What is the InChIKey of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is FAAOUKPVZMYBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-2-10-29-24-36-32(23-28(29)9-1)30-14-7-11-26-12-8-17-35(37(26)30)43(36)39-41-34-16-4-3-13-31(34)38(42-39)27-20-18-25(19-21-27)33-15-5-6-22-40-33/h1-24H.
What are the key properties of 12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
12-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 548.65 g/mol, XLogP of 10.12, 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[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 147461570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).