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

C46H33N3OP+ — CID 134395964

IUPAC22-(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
SMILESO[P+]1(c2cccc(-c3ccccc3)c2)c2ccccc2-c2c(n(-c3nc(C4=CC=CCC4)c4ccccc4n3)c3ccccc23)-c2ccccc21
InChIInChI=1S/C46H33N3OP/c50-51(34-21-15-20-33(30-34)31-16-3-1-4-17-31)41-28-13-9-24-37(41)43-36-23-8-12-27-40(36)49(45(43)38-25-10-14-29-42(38)51)46-47-39-26-11-7-22-35(39)44(48-46)32-18-5-2-6-19-32/h1-5,7-18,20-30,50H,6,19H2/q+1
InChIKeyRVDBGKCOCHOVFW-UHFFFAOYSA-N
MW674.76 g/mol
LogP9.82
Rot. Bonds4

About 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

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 (PubChem CID 134395964) has the molecular formula C46H33N3OP+ and a molecular weight of 674.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-(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
PubChem CID134395964
Molecular FormulaC46H33N3OP+
Molecular Weight674.76 g/mol
Exact Mass674.24
IUPAC Name22-(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
SMILESO[P+]1(c2cccc(-c3ccccc3)c2)c2ccccc2-c2c(n(-c3nc(C4=CC=CCC4)c4ccccc4n3)c3ccccc23)-c2ccccc21
InChIInChI=1S/C46H33N3OP/c50-51(34-21-15-20-33(30-34)31-16-3-1-4-17-31)41-28-13-9-24-37(41)43-36-23-8-12-27-40(36)49(45(43)38-25-10-14-29-42(38)51)46-47-39-26-11-7-22-35(39)44(48-46)32-18-5-2-6-19-32/h1-5,7-18,20-30,50H,6,19H2/q+1
InChIKeyRVDBGKCOCHOVFW-UHFFFAOYSA-N
XLogP9.82
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-22-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-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
CID 155205535
2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole
CID 87287235
7-[2-(4-cyclohexa-1,3-dien-1-ylphenyl)-6-(4-phenylphenyl)-4-pyridinyl]pyrido[1,2-b]indazole
CID 144803641
2-cyclohexa-1,3-dien-1-yl-7-phenyl-9-[9-(2-phenylquinazolin-4-yl)dibenzofuran-3-yl]carbazole
CID 146334331
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
3-(1,9b-dihydrodibenzothiophen-4-yl)-9-[4-[5-(5-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]quinazolin-2-yl]carbazole
CID 87160782
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129295322
3-[4-(9-phenylcarbazol-3-yl)phenyl]-9-[4-(3-phenylphenyl)quinazolin-2-yl]carbazole
CID 118067227
5-(4-naphthalen-1-ylquinazolin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]benzo[b]carbazole
CID 142474116
3-(9-phenylcarbazol-3-yl)-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90050965
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[4-[4-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]quinazolin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 146176762

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O[P+]1(c2cccc(-c3ccccc3)c2)c2ccccc2-c2c(n(-c3nc(C4=CC=CCC4)c4ccccc4n3)c3ccccc23)-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is RVDBGKCOCHOVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3OP/c50-51(34-21-15-20-33(30-34)31-16-3-1-4-17-31)41-28-13-9-24-37(41)43-36-23-8-12-27-40(36)49(45(43)38-25-10-14-29-42(38)51)46-47-39-26-11-7-22-35(39)44(48-46)32-18-5-2-6-19-32/h1-5,7-18,20-30,50H,6,19H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 674.76 g/mol, XLogP of 9.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134395964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).