16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C44H25N5S — CID 142370332

IUPAC16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6nc7c8c(nccc8c6c5)-c5ccccc5S7)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C44H25N5S/c1-2-10-26(11-3-1)41-31-13-4-7-15-35(31)47-44(48-41)49-37-16-8-5-12-29(37)34-25-28(19-21-38(34)49)27-18-20-36-33(24-27)30-22-23-45-42-32-14-6-9-17-39(32)50-43(46-36)40(30)42/h1-25H
InChIKeyKFIDJYCIADPRJP-UHFFFAOYSA-N
MW655.79 g/mol
LogP11.29
Rot. Bonds3

About 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 142370332) has the molecular formula C44H25N5S and a molecular weight of 655.79 g/mol. Its IUPAC name is 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID142370332
Molecular FormulaC44H25N5S
Molecular Weight655.79 g/mol
Exact Mass655.18
IUPAC Name16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6nc7c8c(nccc8c6c5)-c5ccccc5S7)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C44H25N5S/c1-2-10-26(11-3-1)41-31-13-4-7-15-35(31)47-44(48-41)49-37-16-8-5-12-29(37)34-25-28(19-21-38(34)49)27-18-20-36-33(24-27)30-22-23-45-42-32-14-6-9-17-39(32)50-43(46-36)40(30)42/h1-25H
InChIKeyKFIDJYCIADPRJP-UHFFFAOYSA-N
XLogP11.29
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 134604657
16-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 142370237
21-phenyl-17-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170448367
3-(9-phenylcarbazol-3-yl)-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90050965
5-[3-(9-phenylcarbazol-3-yl)phenyl]-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 134353255
9-(4-phenylquinazolin-2-yl)-3-(5,5'-spirobi[dibenzothiophene]-2-yl)carbazole
CID 147266430
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[4-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 146176762
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
3-(9-phenylcarbazol-3-yl)-9-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]carbazole
CID 118133212
15-[10-[9-(4-phenylphenyl)carbazol-3-yl]benzo[c]carbazol-7-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297370
15-[3-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297167
3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 154595778

Frequently Asked Questions

What is the IUPAC name of 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 142370332) is 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6nc7c8c(nccc8c6c5)-c5ccccc5S7)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is KFIDJYCIADPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5S/c1-2-10-26(11-3-1)41-31-13-4-7-15-35(31)47-44(48-41)49-37-16-8-5-12-29(37)34-25-28(19-21-38(34)49)27-18-20-36-33(24-27)30-22-23-45-42-32-14-6-9-17-39(32)50-43(46-36)40(30)42/h1-25H.
What are the key properties of 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 655.79 g/mol, XLogP of 11.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 142370332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).