12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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

C138H83N11S — CID 157094059

IUPAC12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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(-c4ccc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)cc4)nc4ccccc34)cc2)nc1.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1cccc2c(-c3nc(-c4ccc(-c5cccc6cccnc56)cc4)c4ccccc4n3)cccc12.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3sc4ccccc4c23)c2ccccc2n1
InChIInChI=1S/C53H32N4.C45H28N4.C40H23N3S/c1-2-12-38-32-49-45(31-37(38)11-1)42-21-5-13-34-14-7-25-48(50(34)42)57(49)47-24-9-19-40-41(47)20-8-22-43(40)53-55-46-23-4-3-17-44(46)52(56-53)36-28-26-33(27-29-36)39-18-6-15-35-16-10-30-54-51(35)39;1-2-10-34-28-42-38(27-33(34)9-1)36-14-7-11-30-12-8-17-41(43(30)36)49(42)35-24-22-32(23-25-35)45-47-40-16-4-3-13-37(40)44(48-45)31-20-18-29(19-21-31)39-15-5-6-26-46-39;1-2-11-26-23-34-31(22-25(26)10-1)27-16-7-12-24-13-8-19-33(37(24)27)43(34)40-41-32-18-5-3-14-28(32)39(42-40)30-17-9-21-36-38(30)29-15-4-6-20-35(29)44-36/h1-32H;1-28H;1-23H
InChIKeyAEZPOFUGCYZUIW-UHFFFAOYSA-N
MW1927.33 g/mol
LogP37.29
Rot. Bonds10

About 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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 157094059) has the molecular formula C138H83N11S and a molecular weight of 1927.33 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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 CID157094059
Molecular FormulaC138H83N11S
Molecular Weight1927.33 g/mol
Exact Mass1925.66
IUPAC Name12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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(-c4ccc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)cc4)nc4ccccc34)cc2)nc1.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1cccc2c(-c3nc(-c4ccc(-c5cccc6cccnc56)cc4)c4ccccc4n3)cccc12.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3sc4ccccc4c23)c2ccccc2n1
InChIInChI=1S/C53H32N4.C45H28N4.C40H23N3S/c1-2-12-38-32-49-45(31-37(38)11-1)42-21-5-13-34-14-7-25-48(50(34)42)57(49)47-24-9-19-40-41(47)20-8-22-43(40)53-55-46-23-4-3-17-44(46)52(56-53)36-28-26-33(27-29-36)39-18-6-15-35-16-10-30-54-51(35)39;1-2-10-34-28-42-38(27-33(34)9-1)36-14-7-11-30-12-8-17-41(43(30)36)49(42)35-24-22-32(23-25-35)45-47-40-16-4-3-13-37(40)44(48-45)31-20-18-29(19-21-31)39-15-5-6-26-46-39;1-2-11-26-23-34-31(22-25(26)10-1)27-16-7-12-24-13-8-19-33(37(24)27)43(34)40-41-32-18-5-3-14-28(32)39(42-40)30-17-9-21-36-38(30)29-15-4-6-20-35(29)44-36/h1-32H;1-28H;1-23H
InChIKeyAEZPOFUGCYZUIW-UHFFFAOYSA-N
XLogP37.29
TPSA112.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.33
LogP ≤ 537.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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

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CID 154717442
5-Fluoro-21-thia-9,11-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
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2-[14-[5-(4-fluoro-N-naphthalen-2-ylanilino)pyrimidin-2-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-5-yl]-N-(4-fluorophenyl)-N-naphthalen-2-ylpyrimidin-5-amine
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20-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
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4-(4-Fluorophenyl)-7-methyl-2-(3-phenanthren-9-yl-5-pyridin-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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 157094059) is 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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(-c4ccc(N5c6cc7ccccc7cc6-c6cccc7cccc5c67)cc4)nc4ccccc34)cc2)nc1.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1cccc2c(-c3nc(-c4ccc(-c5cccc6cccnc56)cc4)c4ccccc4n3)cccc12.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3sc4ccccc4c23)c2ccccc2n1.
What is the InChIKey of 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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 AEZPOFUGCYZUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4.C45H28N4.C40H23N3S/c1-2-12-38-32-49-45(31-37(38)11-1)42-21-5-13-34-14-7-25-48(50(34)42)57(49)47-24-9-19-40-41(47)20-8-22-43(40)53-55-46-23-4-3-17-44(46)52(56-53)36-28-26-33(27-29-36)39-18-6-15-35-16-10-30-54-51(35)39;1-2-10-34-28-42-38(27-33(34)9-1)36-14-7-11-30-12-8-17-41(43(30)36)49(42)35-24-22-32(23-25-35)45-47-40-16-4-3-13-37(40)44(48-45)31-20-18-29(19-21-31)39-15-5-6-26-46-39;1-2-11-26-23-34-31(22-25(26)10-1)27-16-7-12-24-13-8-19-33(37(24)27)43(34)40-41-32-18-5-3-14-28(32)39(42-40)30-17-9-21-36-38(30)29-15-4-6-20-35(29)44-36/h1-32H;1-28H;1-23H.
What are the key properties of 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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 1927.33 g/mol, XLogP of 37.29, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-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;12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-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-[5-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-1-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 157094059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).