14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene

C44H26N4S — CID 118602378

IUPAC14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c6c7ccccc7sc6n(-c6ccccc6)c5cc43)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C44H26N4S/c1-3-14-28(15-4-1)41-33-24-23-27-13-7-8-18-30(27)42(33)46-44(45-41)48-36-21-11-9-19-31(36)34-25-35-38(26-37(34)48)47(29-16-5-2-6-17-29)43-40(35)32-20-10-12-22-39(32)49-43/h1-26H
InChIKeyWIDHGDRJEKWGLO-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene

14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene (PubChem CID 118602378) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene.

Molecular Properties

Compound Name14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene
PubChem CID118602378
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5c6c7ccccc7sc6n(-c6ccccc6)c5cc43)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C44H26N4S/c1-3-14-28(15-4-1)41-33-24-23-27-13-7-8-18-30(27)42(33)46-44(45-41)48-36-21-11-9-19-31(36)34-25-35-38(26-37(34)48)47(29-16-5-2-6-17-29)43-40(35)32-20-10-12-22-39(32)49-43/h1-26H
InChIKeyWIDHGDRJEKWGLO-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621480
4-phenyl-2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinazoline
CID 121402040
7-phenyl-10-[9-(4-phenylbenzo[h]quinazolin-2-yl)carbazol-3-yl]benzo[c]carbazole
CID 155153254
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 130355727
16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718639
methane;24-(4-phenylbenzo[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;3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157091549
2-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
CID 121402019
11-[4-(9-phenylcarbazol-3-yl)benzo[h]quinazolin-2-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790814
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121465327
18-phenyl-22-(4-phenylquinazolin-2-yl)-3-thia-18,22-diazaoctacyclo[15.14.0.02,14.04,13.07,12.019,31.021,29.023,28]hentriaconta-1(17),2(14),4(13),5,7,9,11,15,19(31),20,23,25,27,29-tetradecaene
CID 129141868
15-phenyl-13-(5-phenylindolo[3,2-b]carbazol-11-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 170371904
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121402159

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene?
The IUPAC name of 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene (CID 118602378) is 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene.
What is the SMILES notation for 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene?
The canonical SMILES for 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene is c1ccc(-c2nc(-n3c4ccccc4c4cc5c6c7ccccc7sc6n(-c6ccccc6)c5cc43)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene?
The InChIKey is WIDHGDRJEKWGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-3-14-28(15-4-1)41-33-24-23-27-13-7-8-18-30(27)42(33)46-44(45-41)48-36-21-11-9-19-31(36)34-25-35-38(26-37(34)48)47(29-16-5-2-6-17-29)43-40(35)32-20-10-12-22-39(32)49-43/h1-26H.
What are the key properties of 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene?
14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-10-(4-phenylbenzo[h]quinazolin-2-yl)-16-thia-10,14-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15(23),17,19,21-decaene is sourced from PubChem (CID 118602378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).