(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)

C50H46N4OPt — CID 170934543

IUPAC(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
SMILESCc1ccc2c(c1)c1cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cccnc43)[c-]c1n2-c1[c-]c(C2=N[C@@]3(C)CCCC[C@]3(C)O2)cc(C(C)(C)C)c1.[Pt+2]
InChIInChI=1S/C50H46N4O.Pt/c1-31-17-19-42-39(24-31)40-25-32(2)44(54-43-20-18-34(33-14-9-8-10-15-33)28-41(43)38-16-13-23-51-46(38)54)30-45(40)53(42)37-27-35(26-36(29-37)48(3,4)5)47-52-49(6)21-11-12-22-50(49,7)55-47;/h8-10,13-20,23-26,28-29H,11-12,21-22H2,1-7H3;/q-2;+2/t49-,50-;/m0./s1
InChIKeyWRFZZKFFTCOKGM-IFECHGQASA-N
MW914.02 g/mol
LogP12.32
Rot. Bonds4

About (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)

(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+) (PubChem CID 170934543) has the molecular formula C50H46N4OPt and a molecular weight of 914.02 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+).

Molecular Properties

Compound Name(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
PubChem CID170934543
Molecular FormulaC50H46N4OPt
Molecular Weight914.02 g/mol
Exact Mass913.33
IUPAC Name(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
SMILESCc1ccc2c(c1)c1cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cccnc43)[c-]c1n2-c1[c-]c(C2=N[C@@]3(C)CCCC[C@]3(C)O2)cc(C(C)(C)C)c1.[Pt+2]
InChIInChI=1S/C50H46N4O.Pt/c1-31-17-19-42-39(24-31)40-25-32(2)44(54-43-20-18-34(33-14-9-8-10-15-33)28-41(43)38-16-13-23-51-46(38)54)30-45(40)53(42)37-27-35(26-36(29-37)48(3,4)5)47-52-49(6)21-11-12-22-50(49,7)55-47;/h8-10,13-20,23-26,28-29H,11-12,21-22H2,1-7H3;/q-2;+2/t49-,50-;/m0./s1
InChIKeyWRFZZKFFTCOKGM-IFECHGQASA-N
XLogP12.32
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.02
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+) with MolForge

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Related Compounds

9-[9-[3-[(5R)-3-(3,5-ditert-butylphenyl)-5-(2,4-dimethylpentan-3-yl)-5-methyl-4H-imidazol-2-yl]-5-methylbenzene-2-id-1-yl]-3,6-dimethyl-1H-carbazol-1-id-2-yl]-6-phenylpyrido[2,3-b]indole;platinum(2+)
CID 170934458
(1S,9R)-11-[3-tert-butyl-5-[6-methyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-5,6,9,19-tetramethyl-14-propan-2-yl-10,12-diazapentacyclo[10.8.0.01,9.03,8.013,18]icosa-3(8),4,6,10,13(18),14,16-heptaene;platinum(2+)
CID 170935560
(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole;platinum(2+)
CID 170935564
(3aR,7aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole;platinum(2+)
CID 170933025
(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
CID 170935165
(4R)-2-[3-[2-(6-tert-butylpyrido[2,3-b]indol-9-yl)-6-methyl-1H-carbazol-1-id-9-yl]-5-propan-2-ylbenzene-2-id-1-yl]-4-methyl-4-(trideuteriomethyl)-5H-1,3-oxazole;platinum(2+)
CID 170934803
(4R)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)benzene-6-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-heptan-4-yl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170934841
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934589
(3aR,6aS)-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170933834
CID 170932366
CID 170932366
(2S,6R)-4-[5-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylbenzene-2-id-1-yl]oxy-2,4-dimethylbenzene-6-id-1-yl]-2,6-dimethyl-3-oxa-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),4,10,12-tetraene;platinum(2+)
CID 170932547
(3aR,7aS)-2-[3-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]-5-(2,4,6-trimethylphenyl)benzene-2-id-1-yl]-7a-methyl-4,5,6,7-tetrahydro-3aH-1,3-benzoxazole;platinum(2+)
CID 170934253

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)?
The IUPAC name of (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+) (CID 170934543) is (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+).
What is the SMILES notation for (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)?
The canonical SMILES for (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+) is Cc1ccc2c(c1)c1cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cccnc43)[c-]c1n2-c1[c-]c(C2=N[C@@]3(C)CCCC[C@]3(C)O2)cc(C(C)(C)C)c1.[Pt+2].
What is the InChIKey of (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)?
The InChIKey is WRFZZKFFTCOKGM-IFECHGQASA-N. The full InChI is InChI=1S/C50H46N4O.Pt/c1-31-17-19-42-39(24-31)40-25-32(2)44(54-43-20-18-34(33-14-9-8-10-15-33)28-41(43)38-16-13-23-51-46(38)54)30-45(40)53(42)37-27-35(26-36(29-37)48(3,4)5)47-52-49(6)21-11-12-22-50(49,7)55-47;/h8-10,13-20,23-26,28-29H,11-12,21-22H2,1-7H3;/q-2;+2/t49-,50-;/m0./s1.
What are the key properties of (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)?
(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+) has a molecular weight of 914.02 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+) is sourced from PubChem (CID 170934543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).