12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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

C46H29N3S — CID 118535684

IUPAC12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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
SMILESc1cc(C2N=C(c3ccc4c(c3)sc3ccccc34)c3ccccc3N2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H29N3S/c1-3-14-33-28(10-1)21-24-39-43(33)44-34-15-4-2-11-29(34)22-25-40(44)49(39)32-13-9-12-31(26-32)46-47-38-18-7-5-17-37(38)45(48-46)30-20-23-36-35-16-6-8-19-41(35)50-42(36)27-30/h1-27,46-47H
InChIKeyGBSHAYTVKMSQER-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.42
Rot. Bonds3

About 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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

12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 (PubChem CID 118535684) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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.

Molecular Properties

Compound Name12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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
PubChem CID118535684
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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
SMILESc1cc(C2N=C(c3ccc4c(c3)sc3ccccc34)c3ccccc3N2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H29N3S/c1-3-14-33-28(10-1)21-24-39-43(33)44-34-15-4-2-11-29(34)22-25-40(44)49(39)32-13-9-12-31(26-32)46-47-38-18-7-5-17-37(38)45(48-46)30-20-23-36-35-16-6-8-19-41(35)50-42(36)27-30/h1-27,46-47H
InChIKeyGBSHAYTVKMSQER-UHFFFAOYSA-N
XLogP12.42
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 with MolForge

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Related Compounds

12-[3-(2-phenyl-1,2-dihydroquinazolin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130180366
12-[3-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)phenyl]-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 144942983
5-[4-[4-(4-phenylphenyl)-1,2-dihydroquinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139307553
12-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-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 145156440
7-phenyl-5-[3-(4-phenyl-1,2-dihydroquinazolin-2-yl)phenyl]indolo[2,3-b]carbazole
CID 163618341
23-(4-naphthalen-2-yl-2-phenyl-1,2-dihydroquinazolin-6-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 163628053
10-carbazol-9-yl-1-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 159682498
12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)phenyl]-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 129149666
12-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-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 118449614
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-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 163447930
12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-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 118449589

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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?
The IUPAC name of 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 118535684) is 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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.
What is the SMILES notation for 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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?
The canonical SMILES for 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 is c1cc(C2N=C(c3ccc4c(c3)sc3ccccc34)c3ccccc3N2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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?
The InChIKey is GBSHAYTVKMSQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-3-14-33-28(10-1)21-24-39-43(33)44-34-15-4-2-11-29(34)22-25-40(44)49(39)32-13-9-12-31(26-32)46-47-38-18-7-5-17-37(38)45(48-46)30-20-23-36-35-16-6-8-19-41(35)50-42(36)27-30/h1-27,46-47H.
What are the key properties of 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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?
12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 has a molecular weight of 655.83 g/mol, XLogP of 12.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-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 is sourced from PubChem (CID 118535684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).