21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C50H28N4S2 — CID 176627920

IUPAC21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESc1cc(-c2nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)nc3c2ccc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C50H28N4S2/c1-2-15-32-29(12-1)26-27-38-45(31-14-9-13-30(28-31)33-18-10-19-35-34-16-4-7-23-41(34)56-48(33)35)51-50(52-46(32)38)54-39-21-5-3-17-36(39)44-37-20-11-25-43-47(37)53(49(44)54)40-22-6-8-24-42(40)55-43/h1-28H
InChIKeyCWHLQWKOVRYUFV-UHFFFAOYSA-N
MW748.94 g/mol
LogP13.99
Rot. Bonds3

About 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627920) has the molecular formula C50H28N4S2 and a molecular weight of 748.94 g/mol. Its IUPAC name is 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
PubChem CID176627920
Molecular FormulaC50H28N4S2
Molecular Weight748.94 g/mol
Exact Mass748.18
IUPAC Name21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESc1cc(-c2nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)nc3c2ccc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C50H28N4S2/c1-2-15-32-29(12-1)26-27-38-45(31-14-9-13-30(28-31)33-18-10-19-35-34-16-4-7-23-41(34)56-48(33)35)51-50(52-46(32)38)54-39-21-5-3-17-36(39)44-37-20-11-25-43-47(37)53(49(44)54)40-22-6-8-24-42(40)55-43/h1-28H
InChIKeyCWHLQWKOVRYUFV-UHFFFAOYSA-N
XLogP13.99
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627111
21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627469
24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 166976197
4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176627571
21-[2-[4-dibenzothiophen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627942
21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627743
2-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)-4-phenylbenzo[h]quinazoline
CID 122497144
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218
22-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621708
13-(4-dibenzothiophen-4-ylbenzo[h]quinazolin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472683
10-phenyl-3-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[g]carbazol-8-yl]phenothiazine
CID 134432144
21-[5-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627715

Frequently Asked Questions

What is the IUPAC name of 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627920) is 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1cc(-c2nc(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)nc3c2ccc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is CWHLQWKOVRYUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S2/c1-2-15-32-29(12-1)26-27-38-45(31-14-9-13-30(28-31)33-18-10-19-35-34-16-4-7-23-41(34)56-48(33)35)51-50(52-46(32)38)54-39-21-5-3-17-36(39)44-37-20-11-25-43-47(37)53(49(44)54)40-22-6-8-24-42(40)55-43/h1-28H.
What are the key properties of 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 748.94 g/mol, XLogP of 13.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).