22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C46H32N4S — CID 129310678

IUPAC22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(C2NC(N3c4ccccc4-c4c(n(-c5ccc6c(c5)sc5ccccc56)c5ccccc45)-c4ccccc43)Nc3ccccc32)cc1
InChIInChI=1S/C46H32N4S/c1-2-14-29(15-3-1)44-33-17-4-9-21-37(33)47-46(48-44)50-39-23-11-6-19-35(39)43-34-18-5-10-22-38(34)49(45(43)36-20-7-12-24-40(36)50)30-26-27-32-31-16-8-13-25-41(31)51-42(32)28-30/h1-28,44,46-48H
InChIKeyGXBFRMLBWNTNFM-UHFFFAOYSA-N
MW672.86 g/mol
LogP11.87
Rot. Bonds3

About 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129310678) has the molecular formula C46H32N4S and a molecular weight of 672.86 g/mol. Its IUPAC name is 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID129310678
Molecular FormulaC46H32N4S
Molecular Weight672.86 g/mol
Exact Mass672.23
IUPAC Name22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(C2NC(N3c4ccccc4-c4c(n(-c5ccc6c(c5)sc5ccccc56)c5ccccc45)-c4ccccc43)Nc3ccccc32)cc1
InChIInChI=1S/C46H32N4S/c1-2-14-29(15-3-1)44-33-17-4-9-21-37(33)47-46(48-44)50-39-23-11-6-19-35(39)43-34-18-5-10-22-38(34)49(45(43)36-20-7-12-24-40(36)50)30-26-27-32-31-16-8-13-25-41(31)51-42(32)28-30/h1-28,44,46-48H
InChIKeyGXBFRMLBWNTNFM-UHFFFAOYSA-N
XLogP11.87
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 511.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene with MolForge

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Related Compounds

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CID 145362356
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CID 137213601
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(3-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 159033679
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CID 145085116
8-(1,2-dihydroisoquinolin-1-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129306888
10-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-5,6-dihydro-[1]benzothiolo[2,3-c]quinoline
CID 155019034
9-(8-dibenzothiophen-2-yldibenzothiophen-3-yl)carbazole
CID 170688683
8-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254685
9-[7-[9-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 166962590
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
12-(8-dibenzothiophen-2-yldibenzothiophen-3-yl)-6,7-dihydro-[1]benzothiolo[3,2-a]carbazole
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22-[6-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)dibenzothiophen-4-yl]-3-thia-22-azapentacyclo[11.9.0.02,10.04,9.016,21]docosa-1(13),2(10),4,6,8,11,16,18,20-nonaene
CID 145004139

Frequently Asked Questions

What is the IUPAC name of 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129310678) is 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(C2NC(N3c4ccccc4-c4c(n(-c5ccc6c(c5)sc5ccccc56)c5ccccc45)-c4ccccc43)Nc3ccccc32)cc1.
What is the InChIKey of 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is GXBFRMLBWNTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4S/c1-2-14-29(15-3-1)44-33-17-4-9-21-37(33)47-46(48-44)50-39-23-11-6-19-35(39)43-34-18-5-10-22-38(34)49(45(43)36-20-7-12-24-40(36)50)30-26-27-32-31-16-8-13-25-41(31)51-42(32)28-30/h1-28,44,46-48H.
What are the key properties of 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 672.86 g/mol, XLogP of 11.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129310678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).