15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C45H26N4S — CID 126702033

IUPAC15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5nc6cc7sc8ccccc8c7cc6c6ccccc56)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C45H26N4S/c1-2-12-27(13-3-1)43-33-18-6-9-19-37(33)47-45(48-43)49-39-20-10-7-15-30(39)35-24-28(22-23-40(35)49)44-32-17-5-4-14-29(32)34-25-36-31-16-8-11-21-41(31)50-42(36)26-38(34)46-44/h1-26H
InChIKeyHXLZEOQIQLVQAA-UHFFFAOYSA-N
MW654.80 g/mol
LogP12.13
Rot. Bonds3

About 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 126702033) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID126702033
Molecular FormulaC45H26N4S
Molecular Weight654.80 g/mol
Exact Mass654.19
IUPAC Name15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5nc6cc7sc8ccccc8c7cc6c6ccccc56)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C45H26N4S/c1-2-12-27(13-3-1)43-33-18-6-9-19-37(33)47-45(48-43)49-39-20-10-7-15-30(39)35-24-28(22-23-40(35)49)44-32-17-5-4-14-29(32)34-25-36-31-16-8-11-21-41(31)50-42(36)26-38(34)46-44/h1-26H
InChIKeyHXLZEOQIQLVQAA-UHFFFAOYSA-N
XLogP12.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
11-[4-[4-(3-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 159705158
3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole
CID 90129250
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448
11-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 140775884
7-carbazol-9-yl-5-(4-dibenzothiophen-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 146375444
1-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568439
1-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568323
10-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 138475168
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093

Frequently Asked Questions

What is the IUPAC name of 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 126702033) is 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5nc6cc7sc8ccccc8c7cc6c6ccccc56)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is HXLZEOQIQLVQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c1-2-12-27(13-3-1)43-33-18-6-9-19-37(33)47-45(48-43)49-39-20-10-7-15-30(39)35-24-28(22-23-40(35)49)44-32-17-5-4-14-29(32)34-25-36-31-16-8-11-21-41(31)50-42(36)26-38(34)46-44/h1-26H.
What are the key properties of 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 654.80 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 126702033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).