1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine

C47H35N3 — CID 176881324

IUPAC1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine
SMILESCC(C)c1ccc2ccc3c(N(c4cc5ccccc5n4-c4ccccc4)c4cc5ccccc5n4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C47H35N3/c1-31(2)38-25-21-32-23-27-40-43(28-24-33-22-26-39(38)46(32)47(33)40)50(44-29-34-13-9-11-19-41(34)48(44)36-15-5-3-6-16-36)45-30-35-14-10-12-20-42(35)49(45)37-17-7-4-8-18-37/h3-31H,1-2H3
InChIKeyFGKSRZYTDQWABL-UHFFFAOYSA-N
MW641.82 g/mol
LogP13.06
Rot. Bonds6

About 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine

1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine (PubChem CID 176881324) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine.

Molecular Properties

Compound Name1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine
PubChem CID176881324
Molecular FormulaC47H35N3
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine
SMILESCC(C)c1ccc2ccc3c(N(c4cc5ccccc5n4-c4ccccc4)c4cc5ccccc5n4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C47H35N3/c1-31(2)38-25-21-32-23-27-40-43(28-24-33-22-26-39(38)46(32)47(33)40)50(44-29-34-13-9-11-19-41(34)48(44)36-15-5-3-6-16-36)45-30-35-14-10-12-20-42(35)49(45)37-17-7-4-8-18-37/h3-31H,1-2H3
InChIKeyFGKSRZYTDQWABL-UHFFFAOYSA-N
XLogP13.06
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176881153
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CID 89491387
N-(1-benzofuran-5-yl)-N-(6-propan-2-ylpyren-1-yl)-1-benzofuran-5-amine
CID 176881364
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
17-methyl-12,22-diphenyl-12,17,22-triazaheptacyclo[16.13.0.02,16.03,13.06,11.021,31.023,28]hentriaconta-1(18),2(16),3(13),4,6,8,10,14,19,21(31),23,25,27,29-tetradecaene
CID 163935519
N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 140732097
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
15-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(4-triphenylsilylphenyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 123941303
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-naphthalen-1-yl-9-phenylcarbazol-2-amine
CID 167412869
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
N-benzo[c]phenanthren-1-yl-N,9-diphenylcarbazol-3-amine
CID 167182825

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine?
The IUPAC name of 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine (CID 176881324) is 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine.
What is the SMILES notation for 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine?
The canonical SMILES for 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine is CC(C)c1ccc2ccc3c(N(c4cc5ccccc5n4-c4ccccc4)c4cc5ccccc5n4-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine?
The InChIKey is FGKSRZYTDQWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N3/c1-31(2)38-25-21-32-23-27-40-43(28-24-33-22-26-39(38)46(32)47(33)40)50(44-29-34-13-9-11-19-41(34)48(44)36-15-5-3-6-16-36)45-30-35-14-10-12-20-42(35)49(45)37-17-7-4-8-18-37/h3-31H,1-2H3.
What are the key properties of 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine?
1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine has a molecular weight of 641.82 g/mol, XLogP of 13.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(1-phenylindol-2-yl)-N-(6-propan-2-ylpyren-1-yl)indol-2-amine is sourced from PubChem (CID 176881324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).