9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine

C46H40N2 — CID 135244840

IUPAC9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine
SMILESC#CCCc1c(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2c2ccc(N(C3=CC=CC(C)(C)C=C3)c3ccccc3)cc12
InChIInChI=1S/C46H40N2/c1-5-6-24-41-34(2)44-32-39(47(35-17-10-7-11-18-35)36-19-12-8-13-20-36)25-27-42(44)43-28-26-40(33-45(41)43)48(37-21-14-9-15-22-37)38-23-16-30-46(3,4)31-29-38/h1,7-23,25-33H,6,24H2,2-4H3
InChIKeyPGTWMRBBNHIXCD-UHFFFAOYSA-N
MW620.84 g/mol
LogP12.51
Rot. Bonds8

About 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine

9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine (PubChem CID 135244840) has the molecular formula C46H40N2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine.

Molecular Properties

Compound Name9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine
PubChem CID135244840
Molecular FormulaC46H40N2
Molecular Weight620.84 g/mol
Exact Mass620.32
IUPAC Name9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine
SMILESC#CCCc1c(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2c2ccc(N(C3=CC=CC(C)(C)C=C3)c3ccccc3)cc12
InChIInChI=1S/C46H40N2/c1-5-6-24-41-34(2)44-32-39(47(35-17-10-7-11-18-35)36-19-12-8-13-20-36)25-27-42(44)43-28-26-40(33-45(41)43)48(37-21-14-9-15-22-37)38-23-16-30-46(3,4)31-29-38/h1,7-23,25-33H,6,24H2,2-4H3
InChIKeyPGTWMRBBNHIXCD-UHFFFAOYSA-N
XLogP12.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine?
The IUPAC name of 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine (CID 135244840) is 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine.
What is the SMILES notation for 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine?
The canonical SMILES for 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine is C#CCCc1c(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2c2ccc(N(C3=CC=CC(C)(C)C=C3)c3ccccc3)cc12.
What is the InChIKey of 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine?
The InChIKey is PGTWMRBBNHIXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2/c1-5-6-24-41-34(2)44-32-39(47(35-17-10-7-11-18-35)36-19-12-8-13-20-36)25-27-42(44)43-28-26-40(33-45(41)43)48(37-21-14-9-15-22-37)38-23-16-30-46(3,4)31-29-38/h1,7-23,25-33H,6,24H2,2-4H3.
What are the key properties of 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine?
9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine has a molecular weight of 620.84 g/mol, XLogP of 12.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-but-3-ynyl-7-N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-10-methyl-2-N,2-N,7-N-triphenylphenanthrene-2,7-diamine is sourced from PubChem (CID 135244840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).