12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one

C47H28N4O — CID 156706408

IUPAC12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one
SMILESO=c1c2c(ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5c(ccc6ccccc65)n4)c32)c2cc3ccccc3cc2n1-c1ccccc1
InChIInChI=1S/C47H28N4O/c52-46-43-36(38-27-31-16-7-8-17-32(31)28-41(38)50(46)33-18-5-2-6-19-33)24-25-37-35-21-11-12-22-40(35)51(45(37)43)47-48-39-26-23-29-13-9-10-20-34(29)42(39)44(49-47)30-14-3-1-4-15-30/h1-28H
InChIKeyBOTOSIMMSUANMP-UHFFFAOYSA-N
MW664.77 g/mol
LogP11.16
Rot. Bonds3

About 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one

12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one (PubChem CID 156706408) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one.

Molecular Properties

Compound Name12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one
PubChem CID156706408
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one
SMILESO=c1c2c(ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5c(ccc6ccccc65)n4)c32)c2cc3ccccc3cc2n1-c1ccccc1
InChIInChI=1S/C47H28N4O/c52-46-43-36(38-27-31-16-7-8-17-32(31)28-41(38)50(46)33-18-5-2-6-19-33)24-25-37-35-21-11-12-22-40(35)51(45(37)43)47-48-39-26-23-29-13-9-10-20-34(29)42(39)44(49-47)30-14-3-1-4-15-30/h1-28H
InChIKeyBOTOSIMMSUANMP-UHFFFAOYSA-N
XLogP11.16
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(1-phenylbenzo[f]quinazolin-3-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 130259111
21-(1-phenylbenzo[f]quinazolin-3-yl)-12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaene
CID 130259061
13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-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 162472926
24-phenyl-15-(1-phenylbenzo[f]quinazolin-3-yl)-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126680167
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122523984
3-phenyl-16-(4-phenylquinazolin-2-yl)-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 122465729
11,12-diphenylindolo[2,3-i]phenanthridine
CID 129122135
3-[1-(4-phenylphenyl)benzo[f]quinazolin-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259115
3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one
CID 155152461
14-(9-phenylcarbazol-2-yl)-12-(4-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 134552537
9-phenyl-5-[9-(1-phenylbenzo[f]quinazolin-3-yl)carbazol-3-yl]-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
CID 134301130
24-[4-(4-phenylphenyl)quinazolin-2-yl]-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432163

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one?
The IUPAC name of 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one (CID 156706408) is 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one.
What is the SMILES notation for 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one?
The canonical SMILES for 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one is O=c1c2c(ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5c(ccc6ccccc65)n4)c32)c2cc3ccccc3cc2n1-c1ccccc1.
What is the InChIKey of 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one?
The InChIKey is BOTOSIMMSUANMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c52-46-43-36(38-27-31-16-7-8-17-32(31)28-41(38)50(46)33-18-5-2-6-19-33)24-25-37-35-21-11-12-22-40(35)51(45(37)43)47-48-39-26-23-29-13-9-10-20-34(29)42(39)44(49-47)30-14-3-1-4-15-30/h1-28H.
What are the key properties of 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one?
12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one has a molecular weight of 664.77 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-16-(1-phenylbenzo[f]quinazolin-3-yl)-12,16-diazahexacyclo[12.11.0.02,11.04,9.015,23.017,22]pentacosa-1(14),2,4,6,8,10,15(23),17,19,21,24-undecaen-13-one is sourced from PubChem (CID 156706408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).