N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene

C53H52N4 — CID 142323812

About N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene

N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene (PubChem CID 142323812) has the molecular formula C53H52N4 and a molecular weight of 745.03 g/mol. Its IUPAC name is N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene.

Molecular Properties

• Compound Name: N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene
• PubChem CID: 142323812
• Molecular Formula: C53H52N4
• Molecular Weight: 745.03 g/mol
• Exact Mass: 744.42
• IUPAC Name: N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene
• SMILES: C=C/C=C(\C=C/C)c1ccc(/C(N)=C2\C=CCCC2Nc2ccccc2-c2ccc3cc4c(cc3c2C)c2cccc3c5ccccc5n4c32)cc1.C=CC.CN
• InChI: InChI=1S/C49H41N3.C3H6.CH5N/c1-4-13-32(14-5-2)33-23-25-34(26-24-33)48(50)41-17-7-10-21-45(41)51-44-20-9-6-15-37(44)36-28-27-35-29-47-43(30-42(35)31(36)3)40-19-12-18-39-38-16-8-11-22-46(38)52(47)49(39)40;1-3-2;1-2/h4-9,11-20,22-30,45,51H,1,10,21,50H2,2-3H3;3H,1H2,2H3;2H2,1H3/b14-5-,32-13+,48-41-
• InChIKey: RSUSPUZMZNERJX-QALHAFNISA-N
• XLogP: 13.38
• TPSA: 68.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.03
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene?

The IUPAC name of N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene (CID 142323812) is N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene.

What is the SMILES notation for N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene?

The canonical SMILES for N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene is C=C/C=C(\C=C/C)c1ccc(/C(N)=C2\C=CCCC2Nc2ccccc2-c2ccc3cc4c(cc3c2C)c2cccc3c5ccccc5n4c32)cc1.C=CC.CN.

What is the InChIKey of N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene?

The InChIKey is RSUSPUZMZNERJX-QALHAFNISA-N. The full InChI is InChI=1S/C49H41N3.C3H6.CH5N/c1-4-13-32(14-5-2)33-23-25-34(26-24-33)48(50)41-17-7-10-21-45(41)51-44-20-9-6-15-37(44)36-28-27-35-29-47-43(30-42(35)31(36)3)40-19-12-18-39-38-16-8-11-22-46(38)52(47)49(39)40;1-3-2;1-2/h4-9,11-20,22-30,45,51H,1,10,21,50H2,2-3H3;3H,1H2,2H3;2H2,1H3/b14-5-,32-13+,48-41-;;.

What are the key properties of N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene?

N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene has a molecular weight of 745.03 g/mol, XLogP of 13.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2Z)-2-[amino-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]methylidene]cyclohex-3-en-1-yl]-2-(5-methyl-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13,15,17,19(23),20-undecaen-6-yl)aniline;methanamine;prop-1-ene is sourced from PubChem (CID 142323812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).