N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine

C35H38N5O2P — CID 4093710

IUPACN-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine
SMILESCCn1c2ccccc2c2cc(P(C=C3N(C)c4ccccc4C3(C)C)(=Nc3cc([N+](=O)[O-])ccc3C)N(C)C)ccc21
InChIInChI=1S/C35H38N5O2P/c1-8-39-31-15-11-9-13-27(31)28-22-26(19-20-32(28)39)43(37(5)6,36-30-21-25(40(41)42)18-17-24(30)2)23-34-35(3,4)29-14-10-12-16-33(29)38(34)7/h9-23H,8H2,1-7H3
InChIKeyKDJUZEZZCIOQLZ-UHFFFAOYSA-N
MW591.70 g/mol
LogP8.93
Rot. Bonds6

About N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine

N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine (PubChem CID 4093710) has the molecular formula C35H38N5O2P and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine
PubChem CID4093710
Molecular FormulaC35H38N5O2P
Molecular Weight591.70 g/mol
Exact Mass591.28
IUPAC NameN-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine
SMILESCCn1c2ccccc2c2cc(P(C=C3N(C)c4ccccc4C3(C)C)(=Nc3cc([N+](=O)[O-])ccc3C)N(C)C)ccc21
InChIInChI=1S/C35H38N5O2P/c1-8-39-31-15-11-9-13-27(31)28-22-26(19-20-32(28)39)43(37(5)6,36-30-21-25(40(41)42)18-17-24(30)2)23-34-35(3,4)29-14-10-12-16-33(29)38(34)7/h9-23H,8H2,1-7H3
InChIKeyKDJUZEZZCIOQLZ-UHFFFAOYSA-N
XLogP8.93
TPSA66.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine?
The IUPAC name of N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine (CID 4093710) is N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine.
What is the SMILES notation for N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine?
The canonical SMILES for N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine is CCn1c2ccccc2c2cc(P(C=C3N(C)c4ccccc4C3(C)C)(=Nc3cc([N+](=O)[O-])ccc3C)N(C)C)ccc21.
What is the InChIKey of N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine?
The InChIKey is KDJUZEZZCIOQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N5O2P/c1-8-39-31-15-11-9-13-27(31)28-22-26(19-20-32(28)39)43(37(5)6,36-30-21-25(40(41)42)18-17-24(30)2)23-34-35(3,4)29-14-10-12-16-33(29)38(34)7/h9-23H,8H2,1-7H3.
What are the key properties of N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine?
N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine has a molecular weight of 591.70 g/mol, XLogP of 8.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-ethylcarbazol-3-yl)-(2-methyl-5-nitrophenyl)imino-[(1,3,3-trimethylindol-2-ylidene)methyl]-λ5-phosphanyl]-N-methylmethanamine is sourced from PubChem (CID 4093710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).