(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole

C37H43N — CID 167084487

IUPAC(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole
SMILESC/C=C\C=c1\c2c(n(-c3ccccc3)\c1=C\C=C\C(C)C)C=CC(C)(C1=CC=CC(C)(C(C)C)C=C1)C=C2
InChIInChI=1S/C37H43N/c1-8-9-19-32-33-22-26-37(7,30-16-14-24-36(6,25-21-30)29(4)5)27-23-35(33)38(31-17-11-10-12-18-31)34(32)20-13-15-28(2)3/h8-29H,1-7H3/b9-8-,15-13+,32-19-,34-20+
InChIKeyWTCIWTXOCJOSFM-UAOVQFEBSA-N
MW501.76 g/mol
LogP8.59
Rot. Bonds6

About (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole

(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole (PubChem CID 167084487) has the molecular formula C37H43N and a molecular weight of 501.76 g/mol. Its IUPAC name is (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole.

Molecular Properties

Compound Name(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole
PubChem CID167084487
Molecular FormulaC37H43N
Molecular Weight501.76 g/mol
Exact Mass501.34
IUPAC Name(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole
SMILESC/C=C\C=c1\c2c(n(-c3ccccc3)\c1=C\C=C\C(C)C)C=CC(C)(C1=CC=CC(C)(C(C)C)C=C1)C=C2
InChIInChI=1S/C37H43N/c1-8-9-19-32-33-22-26-37(7,30-16-14-24-36(6,25-21-30)29(4)5)27-23-35(33)38(31-17-11-10-12-18-31)34(32)20-13-15-28(2)3/h8-29H,1-7H3/b9-8-,15-13+,32-19-,34-20+
InChIKeyWTCIWTXOCJOSFM-UAOVQFEBSA-N
XLogP8.59
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole?
The IUPAC name of (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole (CID 167084487) is (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole.
What is the SMILES notation for (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole?
The canonical SMILES for (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole is C/C=C\C=c1\c2c(n(-c3ccccc3)\c1=C\C=C\C(C)C)C=CC(C)(C1=CC=CC(C)(C(C)C)C=C1)C=C2.
What is the InChIKey of (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole?
The InChIKey is WTCIWTXOCJOSFM-UAOVQFEBSA-N. The full InChI is InChI=1S/C37H43N/c1-8-9-19-32-33-22-26-37(7,30-16-14-24-36(6,25-21-30)29(4)5)27-23-35(33)38(31-17-11-10-12-18-31)34(32)20-13-15-28(2)3/h8-29H,1-7H3/b9-8-,15-13+,32-19-,34-20+.
What are the key properties of (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole?
(2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole has a molecular weight of 501.76 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-[(Z)-but-2-enylidene]-6-methyl-2-[(E)-4-methylpent-2-enylidene]-6-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)-1-phenylcyclohepta[b]pyrrole is sourced from PubChem (CID 167084487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).