5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

C49H43N — CID 91599426

About 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene

5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (PubChem CID 91599426) has the molecular formula C49H43N and a molecular weight of 645.89 g/mol. Its IUPAC name is 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 91599426
• Molecular Formula: C49H43N
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.34
• IUPAC Name: 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC1(C)c2cccc3c2N2c4c1cccc4C(C)(C)c1cc(-c4ccc(-c5ccc(C6=CC=CCC6)c6ccccc56)cc4)cc(c12)C3(C)C
• InChI: InChI=1S/C49H43N/c1-47(2)38-18-12-20-40-44(38)50-45-39(47)19-13-21-41(45)49(5,6)43-29-33(28-42(46(43)50)48(40,3)4)30-22-24-32(25-23-30)35-27-26-34(31-14-8-7-9-15-31)36-16-10-11-17-37(35)36/h7-8,10-14,16-29H,9,15H2,1-6H3
• InChIKey: SPWOJBUXJSWVEE-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene (CID 91599426) is 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is CC1(C)c2cccc3c2N2c4c1cccc4C(C)(C)c1cc(-c4ccc(-c5ccc(C6=CC=CCC6)c6ccccc56)cc4)cc(c12)C3(C)C.

What is the InChIKey of 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is SPWOJBUXJSWVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N/c1-47(2)38-18-12-20-40-44(38)50-45-39(47)19-13-21-41(45)49(5,6)43-29-33(28-42(46(43)50)48(40,3)4)30-22-24-32(25-23-30)35-27-26-34(31-14-8-7-9-15-31)36-16-10-11-17-37(35)36/h7-8,10-14,16-29H,9,15H2,1-6H3.

What are the key properties of 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene?

5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 645.89 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)phenyl]-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 91599426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).