(2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]

C44H36N2 — CID 138633654

IUPAC(2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]
SMILESC/C1=C\C=C/C=C/C2(c3ccccc3N(CC3C=CC=C3)c3ccccc32)c2ccccc2N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H36N2/c1-33-16-4-3-15-31-44(38-21-9-12-24-41(38)45(32-34-17-7-8-18-34)42-25-13-10-22-39(42)44)40-23-11-14-26-43(40)46(33)37-29-27-36(28-30-37)35-19-5-2-6-20-35/h2-31,34H,32H2,1H3/b4-3-,31-15+,33-16+
InChIKeyIPJFBSUYLNJXLN-UOMFJXRESA-N
MW592.79 g/mol
LogP11.05
Rot. Bonds4

About (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]

(2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine] (PubChem CID 138633654) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine].

Molecular Properties

Compound Name(2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]
PubChem CID138633654
Molecular FormulaC44H36N2
Molecular Weight592.79 g/mol
Exact Mass592.29
IUPAC Name(2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]
SMILESC/C1=C\C=C/C=C/C2(c3ccccc3N(CC3C=CC=C3)c3ccccc32)c2ccccc2N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H36N2/c1-33-16-4-3-15-31-44(38-21-9-12-24-41(38)45(32-34-17-7-8-18-34)42-25-13-10-22-39(42)44)40-23-11-14-26-43(40)46(33)37-29-27-36(28-30-37)35-19-5-2-6-20-35/h2-31,34H,32H2,1H3/b4-3-,31-15+,33-16+
InChIKeyIPJFBSUYLNJXLN-UOMFJXRESA-N
XLogP11.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]?
The IUPAC name of (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine] (CID 138633654) is (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine].
What is the SMILES notation for (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]?
The canonical SMILES for (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine] is C/C1=C\C=C/C=C/C2(c3ccccc3N(CC3C=CC=C3)c3ccccc32)c2ccccc2N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]?
The InChIKey is IPJFBSUYLNJXLN-UOMFJXRESA-N. The full InChI is InChI=1S/C44H36N2/c1-33-16-4-3-15-31-44(38-21-9-12-24-41(38)45(32-34-17-7-8-18-34)42-25-13-10-22-39(42)44)40-23-11-14-26-43(40)46(33)37-29-27-36(28-30-37)35-19-5-2-6-20-35/h2-31,34H,32H2,1H3/b4-3-,31-15+,33-16+.
What are the key properties of (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine]?
(2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine] has a molecular weight of 592.79 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-10'-(cyclopenta-2,4-dien-1-ylmethyl)-2-methyl-1-(4-phenylphenyl)spiro[1-benzazecine-8,9'-acridine] is sourced from PubChem (CID 138633654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).