N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C50H52N2 — CID 59958501

IUPACN-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCC1=C(C=CC2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3N(C)c4ccccc4C34CCCCC4)CC2)C2(CCCCC2)c2ccccc21
InChIInChI=1S/C50H52N2/c1-37-42-23-11-12-24-44(42)49(33-15-5-16-34-49)43(37)31-29-38-27-28-39(48(38)52(40-19-7-3-8-20-40)41-21-9-4-10-22-41)30-32-47-50(35-17-6-18-36-50)45-25-13-14-26-46(45)51(47)2/h3-4,7-14,19-26,29-32H,5-6,15-18,27-28,33-36H2,1-2H3/b31-29?,39-30+,47-32?
InChIKeyPQZUHBNRZGELQH-VSSRMQEWSA-N
MW680.98 g/mol
LogP13.28
Rot. Bonds6

About N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 59958501) has the molecular formula C50H52N2 and a molecular weight of 680.98 g/mol. Its IUPAC name is N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
PubChem CID59958501
Molecular FormulaC50H52N2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC NameN-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCC1=C(C=CC2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3N(C)c4ccccc4C34CCCCC4)CC2)C2(CCCCC2)c2ccccc21
InChIInChI=1S/C50H52N2/c1-37-42-23-11-12-24-44(42)49(33-15-5-16-34-49)43(37)31-29-38-27-28-39(48(38)52(40-19-7-3-8-20-40)41-21-9-4-10-22-41)30-32-47-50(35-17-6-18-36-50)45-25-13-14-26-46(45)51(47)2/h3-4,7-14,19-26,29-32H,5-6,15-18,27-28,33-36H2,1-2H3/b31-29?,39-30+,47-32?
InChIKeyPQZUHBNRZGELQH-VSSRMQEWSA-N
XLogP13.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-N-[(5E)-5-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]-2-[2-(1,1,3-trimethylcyclopenta[a]naphthalen-2-yl)ethenyl]cyclopenten-1-yl]aniline
CID 59958554
N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 76652688
(2E)-2-[(2E)-2-[3-[(E)-2-(5-carbamoyl-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxamide
CID 170010999
N-[(5E)-2-[(E)-4-(5-chloro-2-methylphenyl)-3,4-dimethylpent-1-enyl]-5-[(2E)-2-(5-chloro-1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 139298021
N-phenyl-N-[2-[2-(3,3,5-trimethylindol-2-yl)ethenyl]-5-[2-(3,3,5-trimethyl-1H-indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
CID 59729872
N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 129090007
N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 175128070
N-acetyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]acetamide
CID 136608942
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
CID 59954019
1,3,3-trimethyl-2-[7-(1,1,3-trimethylinden-2-yl)hepta-2,4,6-trienylidene]indole
CID 59902058
(2'Z)-2'-[(2E)-2-[2-chloro-3-[(E)-2-(6'-methoxy-3',4'-dimethylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5'-methoxy-1',7'-dimethylspiro[cyclohexane-1,3'-indole]
CID 59871107

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The IUPAC name of N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 59958501) is N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The canonical SMILES for N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CC1=C(C=CC2=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3N(C)c4ccccc4C34CCCCC4)CC2)C2(CCCCC2)c2ccccc21.
What is the InChIKey of N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The InChIKey is PQZUHBNRZGELQH-VSSRMQEWSA-N. The full InChI is InChI=1S/C50H52N2/c1-37-42-23-11-12-24-44(42)49(33-15-5-16-34-49)43(37)31-29-38-27-28-39(48(38)52(40-19-7-3-8-20-40)41-21-9-4-10-22-41)30-32-47-50(35-17-6-18-36-50)45-25-13-14-26-46(45)51(47)2/h3-4,7-14,19-26,29-32H,5-6,15-18,27-28,33-36H2,1-2H3/b31-29?,39-30+,47-32?.
What are the key properties of N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?
N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 680.98 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-2-[2-(3'-methylspiro[cyclohexane-1,1'-indene]-2'-yl)ethenyl]-5-[2-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 59958501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).