15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene

C48H32N4 — CID 126700539

IUPAC15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
SMILESc1ccc(C2NC(n3c4cc5c(cc4c4ccc6ccccc6c43)-n3c4ccccc4c4cccc(c43)-c3ccccc3-5)Nc3ccccc32)cc1
InChIInChI=1S/C48H32N4/c1-2-14-30(15-3-1)45-38-20-8-10-23-41(38)49-48(50-45)52-44-27-39-33-18-7-6-17-32(33)35-21-12-22-36-34-19-9-11-24-42(34)51(47(35)36)43(39)28-40(44)37-26-25-29-13-4-5-16-31(29)46(37)52/h1-28,45,48-50H
InChIKeyQJCDUBFVYNWNLM-UHFFFAOYSA-N
MW664.81 g/mol
LogP11.95
Rot. Bonds2

About 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene

15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene (PubChem CID 126700539) has the molecular formula C48H32N4 and a molecular weight of 664.81 g/mol. Its IUPAC name is 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene.

Molecular Properties

Compound Name15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
PubChem CID126700539
Molecular FormulaC48H32N4
Molecular Weight664.81 g/mol
Exact Mass664.26
IUPAC Name15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
SMILESc1ccc(C2NC(n3c4cc5c(cc4c4ccc6ccccc6c43)-n3c4ccccc4c4cccc(c43)-c3ccccc3-5)Nc3ccccc32)cc1
InChIInChI=1S/C48H32N4/c1-2-14-30(15-3-1)45-38-20-8-10-23-41(38)49-48(50-45)52-44-27-39-33-18-7-6-17-32(33)35-21-12-22-36-34-19-9-11-24-42(34)51(47(35)36)43(39)28-40(44)37-26-25-29-13-4-5-16-31(29)46(37)52/h1-28,45,48-50H
InChIKeyQJCDUBFVYNWNLM-UHFFFAOYSA-N
XLogP11.95
TPSA33.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene with MolForge

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Related Compounds

22-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-14,22-diazahexacyclo[12.6.1.16,9.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8(13),9,11,15,17(21),18-decaene
CID 129200067
15-(4-phenyl-1,2,3,8a-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.06,11.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
CID 126700469
21-phenyl-24-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 145085116
15,15-dimethyl-12-[4-[4-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)phenyl]phenyl]-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 129071027
22-dibenzothiophen-3-yl-8-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129310678
16-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydroquinazolin-2-yl)-12-phenyl-12,16-diazahexacyclo[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 134400077
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
5-(3-benzo[a]carbazol-11-yl-2-bromophenyl)benzo[b]carbazole
CID 164534086
11-(4-phenyl-1,2-dihydroquinazolin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene
CID 90231140
5-[1-[4-naphthalen-1-yl-6-(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzo[b]carbazole
CID 146621965
5-[6-(4-phenyl-3,4-dihydroquinazolin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]benzo[b]carbazole
CID 154968692

Frequently Asked Questions

What is the IUPAC name of 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene?
The IUPAC name of 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene (CID 126700539) is 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene.
What is the SMILES notation for 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene?
The canonical SMILES for 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene is c1ccc(C2NC(n3c4cc5c(cc4c4ccc6ccccc6c43)-n3c4ccccc4c4cccc(c43)-c3ccccc3-5)Nc3ccccc32)cc1.
What is the InChIKey of 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene?
The InChIKey is QJCDUBFVYNWNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4/c1-2-14-30(15-3-1)45-38-20-8-10-23-41(38)49-48(50-45)52-44-27-39-33-18-7-6-17-32(33)35-21-12-22-36-34-19-9-11-24-42(34)51(47(35)36)43(39)28-40(44)37-26-25-29-13-4-5-16-31(29)46(37)52/h1-28,45,48-50H.
What are the key properties of 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene?
15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene has a molecular weight of 664.81 g/mol, XLogP of 11.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene is sourced from PubChem (CID 126700539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).