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

C31H23N2OP — CID 164780049

IUPAC9,9-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
SMILESCC1(C)C2=C(c3nnccc31)c1c(ccc3ccccc13)P(=O)(c1ccccc1)c1ccccc12
InChIInChI=1S/C31H23N2OP/c1-31(2)24-18-19-32-33-30(24)28-27-22-13-7-6-10-20(22)16-17-26(27)35(34,21-11-4-3-5-12-21)25-15-9-8-14-23(25)29(28)31/h3-19H,1-2H3
InChIKeyWFJUHDQXVQULHD-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.83
Rot. Bonds1

About 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

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 (PubChem CID 164780049) has the molecular formula C31H23N2OP and a molecular weight of 470.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID164780049
Molecular FormulaC31H23N2OP
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name9,9-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
SMILESCC1(C)C2=C(c3nnccc31)c1c(ccc3ccccc13)P(=O)(c1ccccc1)c1ccccc12
InChIInChI=1S/C31H23N2OP/c1-31(2)24-18-19-32-33-30(24)28-27-22-13-7-6-10-20(22)16-17-26(27)35(34,21-11-4-3-5-12-21)25-15-9-8-14-23(25)29(28)31/h3-19H,1-2H3
InChIKeyWFJUHDQXVQULHD-UHFFFAOYSA-N
XLogP5.83
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310310
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
N-(9,9-dimethylfluoren-2-yl)-5-oxo-N,5-diphenyl-8-(7-phenyl-10,11-dihydrobenzo[c]carbazol-10-yl)benzo[b]phosphindol-2-amine
CID 89035158
11,11-dimethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 145100459
5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-12-phenylphosphindolo[3,2-c]carbazole 12-oxide
CID 121310611
12-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
CID 121310859
12-(9,9-dimethyl-6-phenylfluoren-3-yl)-5-phenylphosphindolo[3,2-a]carbazole 5-oxide
CID 121310803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2=C(c3nnccc31)c1c(ccc3ccccc13)P(=O)(c1ccccc1)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is WFJUHDQXVQULHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N2OP/c1-31(2)24-18-19-32-33-30(24)28-27-22-13-7-6-10-20(22)16-17-26(27)35(34,21-11-4-3-5-12-21)25-15-9-8-14-23(25)29(28)31/h3-19H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 470.51 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164780049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).