(Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine

C30H43N3 — CID 118616911

IUPAC(Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine
SMILESCCC1=CC2=C(C[C@H]1CC)N(C1=CC[C@H](C(C)C)C=C1)/C(=C\N)N2[C@H]1C=CC(C(C)C)=CC1
InChIInChI=1S/C30H43N3/c1-7-22-17-28-29(18-23(22)8-2)33(27-15-11-25(12-16-27)21(5)6)30(19-31)32(28)26-13-9-24(10-14-26)20(3)4/h9-11,13,15-17,19-21,23,25-26H,7-8,12,14,18,31H2,1-6H3/b30-19-/t23-,25-,26+/m1/s1
InChIKeyJWJBESKUHJTXSV-WSFPXDFRSA-N
MW445.70 g/mol
LogP7.37
Rot. Bonds6

About (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine

(Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine (PubChem CID 118616911) has the molecular formula C30H43N3 and a molecular weight of 445.70 g/mol. Its IUPAC name is (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine.

Molecular Properties

Compound Name(Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine
PubChem CID118616911
Molecular FormulaC30H43N3
Molecular Weight445.70 g/mol
Exact Mass445.35
IUPAC Name(Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine
SMILESCCC1=CC2=C(C[C@H]1CC)N(C1=CC[C@H](C(C)C)C=C1)/C(=C\N)N2[C@H]1C=CC(C(C)C)=CC1
InChIInChI=1S/C30H43N3/c1-7-22-17-28-29(18-23(22)8-2)33(27-15-11-25(12-16-27)21(5)6)30(19-31)32(28)26-13-9-24(10-14-26)20(3)4/h9-11,13,15-17,19-21,23,25-26H,7-8,12,14,18,31H2,1-6H3/b30-19-/t23-,25-,26+/m1/s1
InChIKeyJWJBESKUHJTXSV-WSFPXDFRSA-N
XLogP7.37
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine?
The IUPAC name of (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine (CID 118616911) is (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine.
What is the SMILES notation for (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine?
The canonical SMILES for (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine is CCC1=CC2=C(C[C@H]1CC)N(C1=CC[C@H](C(C)C)C=C1)/C(=C\N)N2[C@H]1C=CC(C(C)C)=CC1.
What is the InChIKey of (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine?
The InChIKey is JWJBESKUHJTXSV-WSFPXDFRSA-N. The full InChI is InChI=1S/C30H43N3/c1-7-22-17-28-29(18-23(22)8-2)33(27-15-11-25(12-16-27)21(5)6)30(19-31)32(28)26-13-9-24(10-14-26)20(3)4/h9-11,13,15-17,19-21,23,25-26H,7-8,12,14,18,31H2,1-6H3/b30-19-/t23-,25-,26+/m1/s1.
What are the key properties of (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine?
(Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine has a molecular weight of 445.70 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(5R)-5,6-diethyl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]-4,5-dihydrobenzimidazol-2-ylidene]methanamine is sourced from PubChem (CID 118616911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).