6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C49H33N2OP — CID 164723914

IUPAC6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccc5c(-c6ccccc6)nc6ccccc6c5c4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C49H33N2OP/c52-53(38-19-9-3-10-20-38,39-21-11-4-12-22-39)40-28-25-34(26-29-40)36-27-30-41-42-31-32-44-47(49(42)51(46(41)33-36)37-17-7-2-8-18-37)43-23-13-14-24-45(43)50-48(44)35-15-5-1-6-16-35/h1-33H
InChIKeyGNRXMDPPWODWGO-UHFFFAOYSA-N
MW696.79 g/mol
LogP11.46
Rot. Bonds6

About 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 164723914) has the molecular formula C49H33N2OP and a molecular weight of 696.79 g/mol. Its IUPAC name is 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID164723914
Molecular FormulaC49H33N2OP
Molecular Weight696.79 g/mol
Exact Mass696.23
IUPAC Name6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccc5c(-c6ccccc6)nc6ccccc6c5c4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C49H33N2OP/c52-53(38-19-9-3-10-20-38,39-21-11-4-12-22-39)40-28-25-34(26-29-40)36-27-30-41-42-31-32-44-47(49(42)51(46(41)33-36)37-17-7-2-8-18-37)43-23-13-14-24-45(43)50-48(44)35-15-5-1-6-16-35/h1-33H
InChIKeyGNRXMDPPWODWGO-UHFFFAOYSA-N
XLogP11.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 511.46
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 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

14-(4-diphenylphosphorylphenyl)-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123212
3-(3-diphenylphosphorylphenyl)-14-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123835
3,14-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164724143
9-(4-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122516
14-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123341
14-[4-[2,7-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124285
7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164723983
3-phenyl-14-[4-[4-(2-phenylpyrazolo[1,5-c]quinazolin-5-yl)phenyl]phenyl]-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123256
11-(4-carbazol-9-ylphenyl)-2,3,5-triphenylpyrazino[2,3-i]phenanthridine;11-(4-diphenylphosphorylphenyl)-2,3,5-triphenylpyrazino[2,3-i]phenanthridine;2,3,5-triphenyl-11-(4-triphenylen-2-ylphenyl)pyrazino[2,3-i]phenanthridine
CID 164995217
7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 164723862
9-(3-diphenylphosphorylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122683
18-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 166584471

Frequently Asked Questions

What is the IUPAC name of 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 164723914) is 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c4ccc5c(-c6ccccc6)nc6ccccc6c5c4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is GNRXMDPPWODWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N2OP/c52-53(38-19-9-3-10-20-38,39-21-11-4-12-22-39)40-28-25-34(26-29-40)36-27-30-41-42-31-32-44-47(49(42)51(46(41)33-36)37-17-7-2-8-18-37)43-23-13-14-24-45(43)50-48(44)35-15-5-1-6-16-35/h1-33H.
What are the key properties of 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 696.79 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-diphenylphosphorylphenyl)-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 164723914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).