8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C51H38N2OP+ — CID 134395969

IUPAC8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESCC1C=C(c2cccc(-n3c4c(c5ccccc53)-c3ccccc3[P+](O)(c3ccccc3)c3ccccc3-4)c2)C=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C51H38N2OP/c1-35-32-39(34-45(36-18-5-2-6-19-36)52-50(35)37-20-7-3-8-21-37)38-22-17-23-40(33-38)53-46-29-14-11-26-42(46)49-43-27-12-15-30-47(43)55(54,41-24-9-4-10-25-41)48-31-16-13-28-44(48)51(49)53/h2-35,54H,1H3/q+1
InChIKeyIWQAWUAMANCYFQ-UHFFFAOYSA-N
MW725.85 g/mol
LogP11.04
Rot. Bonds5

About 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 134395969) has the molecular formula C51H38N2OP+ and a molecular weight of 725.85 g/mol. Its IUPAC name is 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID134395969
Molecular FormulaC51H38N2OP+
Molecular Weight725.85 g/mol
Exact Mass725.27
IUPAC Name8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESCC1C=C(c2cccc(-n3c4c(c5ccccc53)-c3ccccc3[P+](O)(c3ccccc3)c3ccccc3-4)c2)C=C(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C51H38N2OP/c1-35-32-39(34-45(36-18-5-2-6-19-36)52-50(35)37-20-7-3-8-21-37)38-22-17-23-40(33-38)53-46-29-14-11-26-42(46)49-43-27-12-15-30-47(43)55(54,41-24-9-4-10-25-41)48-31-16-13-28-44(48)51(49)53/h2-35,54H,1H3/q+1
InChIKeyIWQAWUAMANCYFQ-UHFFFAOYSA-N
XLogP11.04
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.85
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

22-(4-cyclohexa-1,3-dien-1-ylquinazolin-2-yl)-8-hydroxy-8-(3-phenylphenyl)-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 134395964
8-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118685472
12,27-di(carbazol-9-yl)-15,24-diphenyl-15,24-diazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.025,30]triaconta-1(23),2,4,6,8(16),9(14),10,12,17,19,21,25(30),26,28-tetradecaene
CID 145241488
23-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-23-azapentacyclo[14.7.0.02,7.010,15.017,22]tricosa-1(16),2,4,6,8,10,12,14,17,19,21-undecaene
CID 166953373
9-(4-phenylphenyl)-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3,5,7,11,13,15(19),16-nonaene
CID 129208210
8-(3,5-diphenylphenyl)-22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 161124224
1-(9-phenylcarbazol-1-yl)-9-(3-phenylphenyl)carbazole
CID 137466576
22-[3-(3,6-diphenyl-2-pyridinyl)phenyl]-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254778
8-[4-(2,4-diphenyl-3,4-dihydroquinazolin-8-yl)phenyl]-22-(3-phenylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 137213601
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole
CID 23386664
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[4-[3-[3-[4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590375
3-carbazol-9-yl-9-(3-pyridin-3-ylphenyl)carbazole
CID 126749641

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 134395969) is 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC1C=C(c2cccc(-n3c4c(c5ccccc53)-c3ccccc3[P+](O)(c3ccccc3)c3ccccc3-4)c2)C=C(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is IWQAWUAMANCYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38N2OP/c1-35-32-39(34-45(36-18-5-2-6-19-36)52-50(35)37-20-7-3-8-21-37)38-22-17-23-40(33-38)53-46-29-14-11-26-42(46)49-43-27-12-15-30-47(43)55(54,41-24-9-4-10-25-41)48-31-16-13-28-44(48)51(49)53/h2-35,54H,1H3/q+1.
What are the key properties of 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 725.85 g/mol, XLogP of 11.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-22-[3-(3-methyl-2,7-diphenyl-3H-azepin-5-yl)phenyl]-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 134395969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).