9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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

C52H33N3 — CID 131999012

IUPAC9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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
SMILESc1ccc(-c2ccc(-c3nc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)nc4ccccc34)cc2)cc1
InChIInChI=1S/C52H33N3/c1-4-16-34(17-5-1)35-28-30-38(31-29-35)51-43-26-14-15-27-46(43)53-52(54-51)55-47-32-44(36-18-6-2-7-19-36)39-22-10-12-24-41(39)49(47)50-42-25-13-11-23-40(42)45(33-48(50)55)37-20-8-3-9-21-37/h1-33H
InChIKeyHCBVLHFBLCVHFU-UHFFFAOYSA-N
MW699.86 g/mol
LogP13.70
Rot. Bonds5

About 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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

9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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 (PubChem CID 131999012) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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.

Molecular Properties

Compound Name9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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
PubChem CID131999012
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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
SMILESc1ccc(-c2ccc(-c3nc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)nc4ccccc34)cc2)cc1
InChIInChI=1S/C52H33N3/c1-4-16-34(17-5-1)35-28-30-38(31-29-35)51-43-26-14-15-27-46(43)53-52(54-51)55-47-32-44(36-18-6-2-7-19-36)39-22-10-12-24-41(39)49(47)50-42-25-13-11-23-40(42)45(33-48(50)55)37-20-8-3-9-21-37/h1-33H
InChIKeyHCBVLHFBLCVHFU-UHFFFAOYSA-N
XLogP13.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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 with MolForge

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Related Compounds

9,15-diphenyl-12-(4-phenylquinazolin-2-yl)-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 131999013
5,9-diphenyl-7-[4-(3-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 90215703
9-phenyl-12-[4-(3-phenylphenyl)quinazolin-2-yl]-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 130467267
12-[4-(3,5-diphenylphenyl)quinazolin-2-yl]-6-naphthalen-1-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene;9-phenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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;9-phenyl-12-(4-phenylquinazolin-2-yl)-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 161270236
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448
18-[4-(4-phenylphenyl)quinazolin-2-yl]-18-azaheptacyclo[12.11.0.02,7.03,23.08,13.017,25.019,24]pentacosa-1(14),2(7),3,5,8,10,12,15,17(25),19,21,23-dodecaene
CID 164845764
6-phenyl-23-(4-phenylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 171044213
5-[4-(2-benzo[c]carbazol-7-ylquinazolin-4-yl)phenyl]-7-phenylbenzo[c]carbazole
CID 71109304
9-[4-[2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)quinazolin-4-yl]phenyl]-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 154986284
5-[3-(9-phenylcarbazol-3-yl)phenyl]-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 134353255
7-(4-phenylquinazolin-2-yl)-5-(5-phenylthiophen-2-yl)benzo[c]carbazole
CID 122692462
7-phenyl-5-[9-[4-(6-phenylnaphthalen-2-yl)quinazolin-2-yl]carbazol-3-yl]benzo[c]carbazole
CID 118637738

Frequently Asked Questions

What is the IUPAC name of 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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?
The IUPAC name of 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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 131999012) is 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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.
What is the SMILES notation for 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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?
The canonical SMILES for 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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 is c1ccc(-c2ccc(-c3nc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)nc4ccccc34)cc2)cc1.
What is the InChIKey of 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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?
The InChIKey is HCBVLHFBLCVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-4-16-34(17-5-1)35-28-30-38(31-29-35)51-43-26-14-15-27-46(43)53-52(54-51)55-47-32-44(36-18-6-2-7-19-36)39-22-10-12-24-41(39)49(47)50-42-25-13-11-23-40(42)45(33-48(50)55)37-20-8-3-9-21-37/h1-33H.
What are the key properties of 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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?
9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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 has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-diphenyl-12-[4-(4-phenylphenyl)quinazolin-2-yl]-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 is sourced from PubChem (CID 131999012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).