26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

C44H29N2OP — CID 90432148

IUPAC26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3c3cc4c5ccccc5c5cc6ccccc6n5c4cc32)c1
InChIInChI=1S/C44H29N2OP/c47-48(32-16-3-1-4-17-32,33-18-5-2-6-19-33)34-20-13-15-31(27-34)45-41-25-12-10-23-37(41)39-28-38-35-21-8-9-22-36(35)42-26-30-14-7-11-24-40(30)46(42)44(38)29-43(39)45/h1-29H
InChIKeyHKLZJEWGPUJQDL-UHFFFAOYSA-N
MW632.70 g/mol
LogP10.14
Rot. Bonds4

About 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene

26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (PubChem CID 90432148) has the molecular formula C44H29N2OP and a molecular weight of 632.70 g/mol. Its IUPAC name is 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.

Molecular Properties

Compound Name26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
PubChem CID90432148
Molecular FormulaC44H29N2OP
Molecular Weight632.70 g/mol
Exact Mass632.20
IUPAC Name26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3c3cc4c5ccccc5c5cc6ccccc6n5c4cc32)c1
InChIInChI=1S/C44H29N2OP/c47-48(32-16-3-1-4-17-32,33-18-5-2-6-19-33)34-20-13-15-31(27-34)45-41-25-12-10-23-37(41)39-28-38-35-21-8-9-22-36(35)42-26-30-14-7-11-24-40(30)46(42)44(38)29-43(39)45/h1-29H
InChIKeyHKLZJEWGPUJQDL-UHFFFAOYSA-N
XLogP10.14
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 510.14
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 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene with MolForge

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Related Compounds

26-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432864
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155465799
5-bis(4-phenylphenyl)phosphoryl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 138742058
26-(3-pyridin-3-ylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432851
3-[phenanthren-9-yl(phenyl)phosphoryl]-9-phenylcarbazole
CID 87159646
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 147944550
3-[4-[[4-(3-carbazol-9-ylphenyl)phenyl]-phenylphosphoryl]phenyl]-9-phenylcarbazole;9-phenyl-2-[4-[phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphoryl]phenyl]carbazole;9-phenyl-3-[4-[phenyl-[4-(9-phenylcarbazol-3-yl)phenyl]phosphoryl]phenyl]carbazole
CID 157211543
1,3-bis(3-diphenylphosphorylphenyl)benzimidazol-2-one
CID 88535801
5-(9-phenylcarbazol-3-yl)indolo[1,2-c]quinazolin-6-one
CID 164776263
26-(6-phenyl-2-pyridinyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432826
20-(3-pyridin-3-ylphenyl)-2,20-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432112
6,25-diphenyl-2,6,21,25-tetrazaundecacyclo[19.17.1.12,16.03,15.05,13.07,12.022,34.024,32.026,31.035,39.020,40]tetraconta-1(38),3(15),4,7,9,11,13,16(40),17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 162500970

Frequently Asked Questions

What is the IUPAC name of 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The IUPAC name of 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene (CID 90432148) is 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene.
What is the SMILES notation for 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The canonical SMILES for 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is O=P(c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3c3cc4c5ccccc5c5cc6ccccc6n5c4cc32)c1.
What is the InChIKey of 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
The InChIKey is HKLZJEWGPUJQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N2OP/c47-48(32-16-3-1-4-17-32,33-18-5-2-6-19-33)34-20-13-15-31(27-34)45-41-25-12-10-23-37(41)39-28-38-35-21-8-9-22-36(35)42-26-30-14-7-11-24-40(30)46(42)44(38)29-43(39)45/h1-29H.
What are the key properties of 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene?
26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene has a molecular weight of 632.70 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(3-diphenylphosphorylphenyl)-2,26-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene is sourced from PubChem (CID 90432148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).