16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile

C53H28N4S2 — CID 134224648

IUPAC16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc3c(cc1n2-c1ccc2sc4cc(-c5nc(-c6ccccc6)c6ccc7ccccc7c6n5)ccc4c2c1)sc1cc2ccccc2cc13
InChIInChI=1S/C53H28N4S2/c54-29-30-14-20-45-40(22-30)41-27-44-42-23-33-11-4-5-12-34(33)24-49(42)59-50(44)28-46(41)57(45)36-17-21-47-43(26-36)38-18-16-35(25-48(38)58-47)53-55-51(32-9-2-1-3-10-32)39-19-15-31-8-6-7-13-37(31)52(39)56-53/h1-28H
InChIKeySEDWWVJTDMXFMW-UHFFFAOYSA-N
MW784.97 g/mol
LogP14.97
Rot. Bonds3

About 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile

16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile (PubChem CID 134224648) has the molecular formula C53H28N4S2 and a molecular weight of 784.97 g/mol. Its IUPAC name is 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile.

Molecular Properties

Compound Name16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile
PubChem CID134224648
Molecular FormulaC53H28N4S2
Molecular Weight784.97 g/mol
Exact Mass784.18
IUPAC Name16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc3c(cc1n2-c1ccc2sc4cc(-c5nc(-c6ccccc6)c6ccc7ccccc7c6n5)ccc4c2c1)sc1cc2ccccc2cc13
InChIInChI=1S/C53H28N4S2/c54-29-30-14-20-45-40(22-30)41-27-44-42-23-33-11-4-5-12-34(33)24-49(42)59-50(44)28-46(41)57(45)36-17-21-47-43(26-36)38-18-16-35(25-48(38)58-47)53-55-51(32-9-2-1-3-10-32)39-19-15-31-8-6-7-13-37(31)52(39)56-53/h1-28H
InChIKeySEDWWVJTDMXFMW-UHFFFAOYSA-N
XLogP14.97
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile?
The IUPAC name of 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile (CID 134224648) is 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile.
What is the SMILES notation for 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile?
The canonical SMILES for 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile is N#Cc1ccc2c(c1)c1cc3c(cc1n2-c1ccc2sc4cc(-c5nc(-c6ccccc6)c6ccc7ccccc7c6n5)ccc4c2c1)sc1cc2ccccc2cc13.
What is the InChIKey of 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile?
The InChIKey is SEDWWVJTDMXFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28N4S2/c54-29-30-14-20-45-40(22-30)41-27-44-42-23-33-11-4-5-12-34(33)24-49(42)59-50(44)28-46(41)57(45)36-17-21-47-43(26-36)38-18-16-35(25-48(38)58-47)53-55-51(32-9-2-1-3-10-32)39-19-15-31-8-6-7-13-37(31)52(39)56-53/h1-28H.
What are the key properties of 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile?
16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile has a molecular weight of 784.97 g/mol, XLogP of 14.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[7-(4-phenylbenzo[h]quinazolin-2-yl)dibenzothiophen-2-yl]-12-thia-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17(22),18,20,23-undecaene-20-carbonitrile is sourced from PubChem (CID 134224648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).