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

C42H25N3 — CID 118301183

IUPAC9-[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6cccc7c6c(cc54)-c4ccccc4-7)cc3)nc3ccccc23)cc1
InChIInChI=1S/C42H25N3/c1-2-11-26(12-3-1)41-32-15-6-8-19-36(32)43-42(44-41)27-21-23-28(24-22-27)45-37-20-9-7-16-33(37)40-34-18-10-17-31-29-13-4-5-14-30(29)35(39(31)34)25-38(40)45/h1-25H
InChIKeyZKKRQKLWXDMXCN-UHFFFAOYSA-N
MW571.68 g/mol
LogP10.86
Rot. Bonds3

About 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

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 (PubChem CID 118301183) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID118301183
Molecular FormulaC42H25N3
Molecular Weight571.68 g/mol
Exact Mass571.20
IUPAC Name9-[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
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6cccc7c6c(cc54)-c4ccccc4-7)cc3)nc3ccccc23)cc1
InChIInChI=1S/C42H25N3/c1-2-11-26(12-3-1)41-32-15-6-8-19-36(32)43-42(44-41)27-21-23-28(24-22-27)45-37-20-9-7-16-33(37)40-34-18-10-17-31-29-13-4-5-14-30(29)35(39(31)34)25-38(40)45/h1-25H
InChIKeyZKKRQKLWXDMXCN-UHFFFAOYSA-N
XLogP10.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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;11-[4-(4-phenylquinazolin-2-yl)phenyl]-11-azahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaene
CID 159806119
10-[4-(4-phenylquinazolin-2-yl)phenyl]-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118564966
9-(3,5-diphenylphenyl)-14-[4-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 135166119
7-[4-(4-dibenzofuran-4-ylquinazolin-2-yl)phenyl]-5-phenylbenzo[c]carbazole
CID 71109044
2-[9-(2,4-diphenylcyclodeca[d]pyrimidin-8-yl)carbazol-2-yl]-9-phenylcarbazole
CID 122524404
3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-9-[4-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 118067271
11-[4-(4,5-diphenylquinazolin-2-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 138533190
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398598
5-(4-phenylphenyl)-12-[4-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-c]carbazole
CID 135166213
12-phenyl-22-[4-(4-phenylquinazolin-2-yl)phenyl]-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 138533154
3-[4-(4-carbazol-9-ylphenyl)quinazolin-2-yl]-9-phenylcarbazole
CID 146435061
17-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-azaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(31),2(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-pentadecaene
CID 134398671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6cccc7c6c(cc54)-c4ccccc4-7)cc3)nc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is ZKKRQKLWXDMXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c1-2-11-26(12-3-1)41-32-15-6-8-19-36(32)43-42(44-41)27-21-23-28(24-22-27)45-37-20-9-7-16-33(37)40-34-18-10-17-31-29-13-4-5-14-30(29)35(39(31)34)25-38(40)45/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 571.68 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118301183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).