[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane

C50H43N4P — CID 163916476

IUPAC[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane
SMILESPC(c1ccccc1)C1NC(c2ccccc2)=C(C2C=CC=C(c3cc(N4C5=C(C=CCC5)C5C=CC=CC54)nc(-c4ccccc4)n3)C2)c2ccccc21
InChIInChI=1S/C50H43N4P/c55-49(34-19-6-2-7-20-34)48-41-28-11-10-27-40(41)46(47(53-48)33-17-4-1-5-18-33)37-24-16-23-36(31-37)42-32-45(52-50(51-42)35-21-8-3-9-22-35)54-43-29-14-12-25-38(43)39-26-13-15-30-44(39)54/h1-14,16-29,32,37-38,43,48-49,53H,15,30-31,55H2
InChIKeyQWRSIFBNDUUMKS-UHFFFAOYSA-N
MW730.90 g/mol
LogP11.47
Rot. Bonds7

About [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane

[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane (PubChem CID 163916476) has the molecular formula C50H43N4P and a molecular weight of 730.90 g/mol. Its IUPAC name is [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane.

Molecular Properties

Compound Name[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane
PubChem CID163916476
Molecular FormulaC50H43N4P
Molecular Weight730.90 g/mol
Exact Mass730.32
IUPAC Name[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane
SMILESPC(c1ccccc1)C1NC(c2ccccc2)=C(C2C=CC=C(c3cc(N4C5=C(C=CCC5)C5C=CC=CC54)nc(-c4ccccc4)n3)C2)c2ccccc21
InChIInChI=1S/C50H43N4P/c55-49(34-19-6-2-7-20-34)48-41-28-11-10-27-40(41)46(47(53-48)33-17-4-1-5-18-33)37-24-16-23-36(31-37)42-32-45(52-50(51-42)35-21-8-3-9-22-35)54-43-29-14-12-25-38(43)39-26-13-15-30-44(39)54/h1-14,16-29,32,37-38,43,48-49,53H,15,30-31,55H2
InChIKeyQWRSIFBNDUUMKS-UHFFFAOYSA-N
XLogP11.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 167211102
9-[3-(2-cyclohex-2-en-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-1,3,5-triazin-4-yl)-5-(3-phenylphenyl)-2-pyridinyl]-1,2,4b,8a-tetrahydrocarbazole
CID 146428502
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2(7),3,9,11,15,17,19,21-octaene
CID 142397095
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
9-[7-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-3-phenyl-1,2,4b,8a-tetrahydrocarbazole
CID 146395864
3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
CID 118123081
10-(4a,9a-dihydrocarbazol-9-yl)-5-[5-[4-(1,2-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-3,4,10,10a,11,11a-hexahydrobenzo[b]carbazole
CID 139570034
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70809031
8-[4-dibenzofuran-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 170153049
14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808355

Frequently Asked Questions

What is the IUPAC name of [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane?
The IUPAC name of [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane (CID 163916476) is [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane.
What is the SMILES notation for [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane?
The canonical SMILES for [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane is PC(c1ccccc1)C1NC(c2ccccc2)=C(C2C=CC=C(c3cc(N4C5=C(C=CCC5)C5C=CC=CC54)nc(-c4ccccc4)n3)C2)c2ccccc21.
What is the InChIKey of [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane?
The InChIKey is QWRSIFBNDUUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N4P/c55-49(34-19-6-2-7-20-34)48-41-28-11-10-27-40(41)46(47(53-48)33-17-4-1-5-18-33)37-24-16-23-36(31-37)42-32-45(52-50(51-42)35-21-8-3-9-22-35)54-43-29-14-12-25-38(43)39-26-13-15-30-44(39)54/h1-14,16-29,32,37-38,43,48-49,53H,15,30-31,55H2.
What are the key properties of [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane?
[[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane has a molecular weight of 730.90 g/mol, XLogP of 11.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-[6-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-phenylpyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-3-phenyl-1,2-dihydroisoquinolin-1-yl]-phenylmethyl]phosphane is sourced from PubChem (CID 163916476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).