4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene

C46H26N4 — CID 158289141

IUPAC4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4c5ccccc5c5c6cccc7c8ccccc8n(c76)c5c43)nc3c2ccc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H26N4/c1-2-14-28(15-3-1)41-36-26-25-27-13-4-5-16-29(27)42(36)48-46(47-41)50-38-24-11-9-20-34(38)39-31-18-6-7-19-32(31)40-35-22-12-21-33-30-17-8-10-23-37(30)49(43(33)35)44(40)45(39)50/h1-26H/i1D,2D,3D,14D,15D
InChIKeyOCCMQZLDPNADCM-IRYSBDQPSA-N
MW639.77 g/mol
LogP11.85
Rot. Bonds2

About 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene

4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 158289141) has the molecular formula C46H26N4 and a molecular weight of 639.77 g/mol. Its IUPAC name is 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
PubChem CID158289141
Molecular FormulaC46H26N4
Molecular Weight639.77 g/mol
Exact Mass639.25
IUPAC Name4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4c5ccccc5c5c6cccc7c8ccccc8n(c76)c5c43)nc3c2ccc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C46H26N4/c1-2-14-28(15-3-1)41-36-26-25-27-13-4-5-16-29(27)42(36)48-46(47-41)50-38-24-11-9-20-34(38)39-31-18-6-7-19-32(31)40-35-22-12-21-33-30-17-8-10-23-37(30)49(43(33)35)44(40)45(39)50/h1-26H/i1D,2D,3D,14D,15D
InChIKeyOCCMQZLDPNADCM-IRYSBDQPSA-N
XLogP11.85
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene with MolForge

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Related Compounds

13-(4-phenylbenzo[h]quinazolin-2-yl)-13,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 134436025
3-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259668
16-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 140905591
5-[9-[4-(3-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 145243189
10-(4-naphthalen-2-ylquinazolin-2-yl)-1,10-diazaoctacyclo[17.10.1.02,18.03,11.04,9.012,17.023,30.024,29]triaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 163570892
13-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259956
24-(4-phenylbenzo[h]quinazolin-2-yl)-2,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18,20,22-undecaene
CID 142565409
21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
CID 130258749
4-(4-dibenzothiophen-2-ylquinazolin-2-yl)-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
CID 152990660
5-(4-phenylquinazolin-2-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290372
13-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472733
24-[4-[3-(3,5-diphenylphenyl)phenyl]benzo[h]quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 166976197

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?
The IUPAC name of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene (CID 158289141) is 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene.
What is the SMILES notation for 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?
The canonical SMILES for 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene is [2H]c1c([2H])c([2H])c(-c2nc(-n3c4ccccc4c4c5ccccc5c5c6cccc7c8ccccc8n(c76)c5c43)nc3c2ccc2ccccc23)c([2H])c1[2H].
What is the InChIKey of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?
The InChIKey is OCCMQZLDPNADCM-IRYSBDQPSA-N. The full InChI is InChI=1S/C46H26N4/c1-2-14-28(15-3-1)41-36-26-25-27-13-4-5-16-29(27)42(36)48-46(47-41)50-38-24-11-9-20-34(38)39-31-18-6-7-19-32(31)40-35-22-12-21-33-30-17-8-10-23-37(30)49(43(33)35)44(40)45(39)50/h1-26H/i1D,2D,3D,14D,15D.
What are the key properties of 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?
4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 639.77 g/mol, XLogP of 11.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4,5,6-pentadeuteriophenyl)benzo[h]quinazolin-2-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 158289141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).