N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline

C70H50N2 — CID 169023460

About N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline

N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline (PubChem CID 169023460) has the molecular formula C70H50N2 and a molecular weight of 919.18 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline.

Molecular Properties

• Compound Name: N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline
• PubChem CID: 169023460
• Molecular Formula: C70H50N2
• Molecular Weight: 919.18 g/mol
• Exact Mass: 918.40
• IUPAC Name: N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline
• SMILES: CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4-c4ccccc4)C4C=CC=CC4)cc3)cc3c1-c1c2ccc2c4ccccc4n(c12)-c1ccccc1-3
• InChI: InChI=1S/C70H50N2/c1-69(2)57-28-14-16-30-59(57)70(60-31-17-15-29-58(60)69)61-40-39-54-52-26-12-18-32-63(52)72-64-33-19-13-27-53(64)56-43-49(44-62(70)66(56)67(61)68(54)72)46-34-37-51(38-35-46)71(50-24-10-5-11-25-50)65-41-36-48(45-20-6-3-7-21-45)42-55(65)47-22-8-4-9-23-47/h3-24,26-44,50H,25H2,1-2H3
• InChIKey: JRSJLWMPFMDXAG-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.18
LogP ≤ 5	17.79
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-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline?

The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline (CID 169023460) is N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline.

What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline?

The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline is CC1(C)c2ccccc2C2(c3ccccc31)c1cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4-c4ccccc4)C4C=CC=CC4)cc3)cc3c1-c1c2ccc2c4ccccc4n(c12)-c1ccccc1-3.

What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline?

The InChIKey is JRSJLWMPFMDXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N2/c1-69(2)57-28-14-16-30-59(57)70(60-31-17-15-29-58(60)69)61-40-39-54-52-26-12-18-32-63(52)72-64-33-19-13-27-53(64)56-43-49(44-62(70)66(56)67(61)68(54)72)46-34-37-51(38-35-46)71(50-24-10-5-11-25-50)65-41-36-48(45-20-6-3-7-21-45)42-55(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-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline?

N-cyclohexa-2,4-dien-1-yl-N-[4-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline has a molecular weight of 919.18 g/mol, XLogP of 17.79, 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-(9',9'-dimethylspiro[14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene-26,10'-anthracene]-5-yl)phenyl]-2,4-diphenylaniline is sourced from PubChem (CID 169023460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).