N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline

C69H50N2 — CID 170123652

About N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline

N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline (PubChem CID 170123652) has the molecular formula C69H50N2 and a molecular weight of 907.17 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline.

Molecular Properties

• Compound Name: N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline
• PubChem CID: 170123652
• Molecular Formula: C69H50N2
• Molecular Weight: 907.17 g/mol
• Exact Mass: 906.40
• IUPAC Name: N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4-c4ccccc4)C4C=CC=CC4)cc3)cc3c2-c2c(ccc4c5ccccc5n(c24)-c2ccccc2-3)-c2ccccc21
• InChI: InChI=1S/C69H50N2/c1-69(2)61-30-16-12-26-52(61)56-39-40-57-54-28-14-18-32-63(54)71-64-33-19-15-29-55(64)60-44-49(43-59(66(60)67(56)68(57)71)53-27-13-17-31-62(53)69)46-34-37-51(38-35-46)70(50-24-10-5-11-25-50)65-41-36-48(45-20-6-3-7-21-45)42-58(65)47-22-8-4-9-23-47/h3-24,26-44,50H,25H2,1-2H3
• InChIKey: ZEOFIOCHAIYRRD-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.17
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline?

The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline (CID 170123652) is N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline.

What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline?

The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline is CC1(C)c2ccccc2-c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4-c4ccccc4)C4C=CC=CC4)cc3)cc3c2-c2c(ccc4c5ccccc5n(c24)-c2ccccc2-3)-c2ccccc21.

What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline?

The InChIKey is ZEOFIOCHAIYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N2/c1-69(2)61-30-16-12-26-52(61)56-39-40-57-54-28-14-18-32-63(54)71-64-33-19-15-29-55(64)60-44-49(43-59(66(60)67(56)68(57)71)53-27-13-17-31-62(53)69)46-34-37-51(38-35-46)70(50-24-10-5-11-25-50)65-41-36-48(45-20-6-3-7-21-45)42-58(65)47-22-8-4-9-23-47/h3-24,26-44,50H,25H2,1-2H3.

What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline?

N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline has a molecular weight of 907.17 g/mol, XLogP of 18.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-2,4-dien-1-yl-N-[4-(26,26-dimethyl-8-azanonacyclo[17.16.3.02,7.08,36.09,14.015,38.020,25.027,32.033,37]octatriaconta-1(36),2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31,33(37),34-octadecaen-17-yl)phenyl]-2,4-diphenylaniline is sourced from PubChem (CID 170123652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).