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

C46H26N4 — CID 134436025

IUPAC13-(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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(ccc6c5c5cccc7c8ccccc8n6c75)c43)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C46H26N4/c1-2-12-28(13-3-1)42-37-22-21-27-11-4-5-14-29(27)43(37)48-46(47-42)50-39-20-9-7-16-31(39)34-24-23-32-35(44(34)50)25-26-40-41(32)36-18-10-17-33-30-15-6-8-19-38(30)49(40)45(33)36/h1-26H
InChIKeyPSWZZEQFWLKKPF-UHFFFAOYSA-N
MW634.74 g/mol
LogP11.85
Rot. Bonds2

About 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

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 (PubChem CID 134436025) has the molecular formula C46H26N4 and a molecular weight of 634.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID134436025
Molecular FormulaC46H26N4
Molecular Weight634.74 g/mol
Exact Mass634.22
IUPAC Name13-(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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5c(ccc6c5c5cccc7c8ccccc8n6c75)c43)nc3c2ccc2ccccc23)cc1
InChIInChI=1S/C46H26N4/c1-2-12-28(13-3-1)42-37-22-21-27-11-4-5-14-29(27)43(37)48-46(47-42)50-39-20-9-7-16-31(39)34-24-23-32-35(44(34)50)25-26-40-41(32)36-18-10-17-33-30-15-6-8-19-38(30)49(40)45(33)36/h1-26H
InChIKeyPSWZZEQFWLKKPF-UHFFFAOYSA-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 ≤ 500634.74
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 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 with MolForge

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Related Compounds

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
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
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-phenylbenzo[h]quinazolin-2-yl)-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271816
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
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
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,19-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.020,25.026,30]triaconta-1(29),2(18),3(15),4,6(14),8,10,12,16,20,22,24,26(30),27-tetradecaene
CID 134437111
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
14-[4-phenyl-7-(4-phenylphenyl)quinazolin-2-yl]-14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaene
CID 163739148
2-(1-naphtho[2,1-b][1]benzofuran-8-ylcarbazol-9-yl)-4-phenylbenzo[h]quinazoline
CID 142569844
3-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaene
CID 130259647
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4ccccc4c4ccc5c(ccc6c5c5cccc7c8ccccc8n6c75)c43)nc3c2ccc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is PSWZZEQFWLKKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4/c1-2-12-28(13-3-1)42-37-22-21-27-11-4-5-14-29(27)43(37)48-46(47-42)50-39-20-9-7-16-31(39)34-24-23-32-35(44(34)50)25-26-40-41(32)36-18-10-17-33-30-15-6-8-19-38(30)49(40)45(33)36/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 634.74 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 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 is sourced from PubChem (CID 134436025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).