12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide

C34H21N2OP — CID 155451669

IUPAC12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c(c3cccnc3c3ncccc23)-c2c1ccc1ccccc21
InChIInChI=1S/C34H21N2OP/c37-38(23-11-2-1-3-12-23)28-17-7-6-14-25(28)30-26-15-8-20-35-33(26)34-27(16-9-21-36-34)32(30)31-24-13-5-4-10-22(24)18-19-29(31)38/h1-21H
InChIKeyQUQYRQFEFGHNLG-UHFFFAOYSA-N
MW504.53 g/mol
LogP7.22
Rot. Bonds1

About 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide

12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide (PubChem CID 155451669) has the molecular formula C34H21N2OP and a molecular weight of 504.53 g/mol. Its IUPAC name is 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide.

Molecular Properties

Compound Name12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide
PubChem CID155451669
Molecular FormulaC34H21N2OP
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2c(c3cccnc3c3ncccc23)-c2c1ccc1ccccc21
InChIInChI=1S/C34H21N2OP/c37-38(23-11-2-1-3-12-23)28-17-7-6-14-25(28)30-26-15-8-20-35-33(26)34-27(16-9-21-36-34)32(30)31-24-13-5-4-10-22(24)18-19-29(31)38/h1-21H
InChIKeyQUQYRQFEFGHNLG-UHFFFAOYSA-N
XLogP7.22
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide with MolForge

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Related Compounds

12-phenyl-28,31-diaza-12λ5-phosphaoctacyclo[21.12.0.02,11.03,8.013,22.016,21.024,29.030,35]pentatriaconta-1(35),2(11),3,5,7,9,13(22),14,16,18,20,23,25,27,29,31,33-heptadecaene 12-oxide
CID 155451744
(9R)-9-phenylphosphindolo[2,3-b]pyridine 9-oxide
CID 139135915
18-phenyl-18λ5-phosphahexacyclo[17.8.0.02,11.03,8.012,17.020,25]heptacosa-1(19),2(11),3,5,7,9,12,14,16,20,22,24,26-tridecaene 18-oxide
CID 139401149
8-phenyl-19-aza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(15),2,4,6,9,11,13,16(21),17,19,22,24,26-tridecaene 8-oxide
CID 155451648
8-phenyl-18,25-diaza-8λ5-phosphahexacyclo[13.12.0.02,7.09,14.016,21.022,27]heptacosa-1(27),2,4,6,9,11,13,15,17,19,21,23,25-tridecaene 8-oxide
CID 155451755
9,9-dimethyl-17-phenyl-4,5-diaza-17λ5-phosphahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3(8),4,6,11,13,15,19,21,23,25-dodecaene 17-oxide
CID 164780049
8-[4,6-bis(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1,3,5-triazin-2-yl]benzo[h]quinoline;bis(10-[4,6-bis(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1,3,5-triazin-2-yl]benzo[h]quinoline);1-[4,6-bis(6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1,3,5-triazin-2-yl]-5-phenylbenzo[b]phosphindole 5-oxide
CID 157162510
11-phenyl-5-quinolin-8-ylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310218
11-(1,10-phenanthrolin-3-yl)-12-phenylphosphindolo[2,3-a]carbazole 12-oxide
CID 121310442
15-ethyl-8-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 122486737
15-benzo[g]quinolin-5-yl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
CID 122486861
9,9-dimethyl-17-naphthalen-2-yl-17λ5-phospha-9-silahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene 17-oxide;9,9-diphenyl-17-quinolin-7-yl-17λ5-phospha-9-silahexacyclo[16.8.0.02,10.03,8.011,16.021,26]hexacosa-1(18),2(10),3,5,7,11,13,15,19,21,23,25-dodecaene 17-oxide;22,22-diphenyl-8-quinolin-7-yl-8λ5-phospha-22-silapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide;8-naphthalen-2-yl-22,22-diphenyl-8λ5-phospha-22-silapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene 8-oxide
CID 164993585

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide?
The IUPAC name of 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide (CID 155451669) is 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide.
What is the SMILES notation for 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide?
The canonical SMILES for 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide is O=P1(c2ccccc2)c2ccccc2-c2c(c3cccnc3c3ncccc23)-c2c1ccc1ccccc21.
What is the InChIKey of 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide?
The InChIKey is QUQYRQFEFGHNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N2OP/c37-38(23-11-2-1-3-12-23)28-17-7-6-14-25(28)30-26-15-8-20-35-33(26)34-27(16-9-21-36-34)32(30)31-24-13-5-4-10-22(24)18-19-29(31)38/h1-21H.
What are the key properties of 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide?
12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide has a molecular weight of 504.53 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-24,27-diaza-12λ5-phosphaheptacyclo[17.12.0.02,11.03,8.013,18.020,25.026,31]hentriaconta-1(31),2(11),3,5,7,9,13,15,17,19,21,23,25,27,29-pentadecaene 12-oxide is sourced from PubChem (CID 155451669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).