9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C48H29N3S — CID 118204152

IUPAC9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5cc6sc7ccccc7c6cc5c5c6ccccc6c(-c6ccccc6)cc54)cc3)nc3ccccc23)cc1
InChIInChI=1S/C48H29N3S/c1-3-13-30(14-4-1)38-28-43-46(36-19-8-7-17-34(36)38)40-27-39-35-18-10-12-22-44(35)52-45(39)29-42(40)51(43)33-25-23-32(24-26-33)48-49-41-21-11-9-20-37(41)47(50-48)31-15-5-2-6-16-31/h1-29H
InChIKeyMLONWBMIUGGWHZ-UHFFFAOYSA-N
MW679.85 g/mol
LogP13.25
Rot. Bonds4

About 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 118204152) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID118204152
Molecular FormulaC48H29N3S
Molecular Weight679.85 g/mol
Exact Mass679.21
IUPAC Name9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5cc6sc7ccccc7c6cc5c5c6ccccc6c(-c6ccccc6)cc54)cc3)nc3ccccc23)cc1
InChIInChI=1S/C48H29N3S/c1-3-13-30(14-4-1)38-28-43-46(36-19-8-7-17-34(36)38)40-27-39-35-18-10-12-22-44(35)52-45(39)29-42(40)51(43)33-25-23-32(24-26-33)48-49-41-21-11-9-20-37(41)47(50-48)31-15-5-2-6-16-31/h1-29H
InChIKeyMLONWBMIUGGWHZ-UHFFFAOYSA-N
XLogP13.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149666
11-(2,4-diphenylquinazolin-6-yl)-[1]benzothiolo[3,2-b]carbazole
CID 147747131
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448
9-[4-(4-phenylquinazolin-2-yl)phenyl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene
CID 118301183
4-phenyl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)quinazoline
CID 147261870
7-[4-(2,5,5-triphenyl-[1]benzogermolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 140805416
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenylquinazoline
CID 155328603
3-dibenzothiophen-2-yl-9-[4-[6-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]quinazolin-4-yl]phenyl]carbazole
CID 126632050
9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149748
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
10-benzo[b]carbazol-5-yl-7-phenyl-5-(4-phenylquinazolin-2-yl)benzo[c]carbazole;2-(10-carbazol-9-yl-7-phenylbenzo[c]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;10-carbazol-9-yl-7-phenyl-5-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 164984379
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 144919691

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 118204152) is 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-c2nc(-c3ccc(-n4c5cc6sc7ccccc7c6cc5c5c6ccccc6c(-c6ccccc6)cc54)cc3)nc3ccccc23)cc1.
What is the InChIKey of 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is MLONWBMIUGGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-3-13-30(14-4-1)38-28-43-46(36-19-8-7-17-34(36)38)40-27-39-35-18-10-12-22-44(35)52-45(39)29-42(40)51(43)33-25-23-32(24-26-33)48-49-41-21-11-9-20-37(41)47(50-48)31-15-5-2-6-16-31/h1-29H.
What are the key properties of 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 679.85 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-16-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 118204152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).