5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene

C59H43N — CID 163931661

About 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene

5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene (PubChem CID 163931661) has the molecular formula C59H43N and a molecular weight of 766.00 g/mol. Its IUPAC name is 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene.

Molecular Properties

• Compound Name: 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene
• PubChem CID: 163931661
• Molecular Formula: C59H43N
• Molecular Weight: 766.00 g/mol
• Exact Mass: 765.34
• IUPAC Name: 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene
• SMILES: Cc1ccc(-c2ccc(-c3ccc4c(c3)c3ccc5ccc6c7c5c3n4C(C)(C)C7c3ccccc3-6)cc2)cc1-c1ccc2ccc3c4c2c1C(C)(C)C4c1ccccc1-3
• InChI: InChI=1S/C59H43N/c1-32-14-15-37(30-47(32)45-27-22-35-20-25-41-39-10-6-8-12-43(39)55-52(41)50(35)54(45)58(55,2)3)33-16-18-34(19-17-33)38-24-29-49-48(31-38)46-28-23-36-21-26-42-40-11-7-9-13-44(40)56-53(42)51(36)57(46)60(49)59(56,4)5/h6-31,55-56H,1-5H3
• InChIKey: RJDSFRVOZQUKAD-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.00
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene?

The IUPAC name of 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene (CID 163931661) is 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene.

What is the SMILES notation for 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene?

The canonical SMILES for 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene is Cc1ccc(-c2ccc(-c3ccc4c(c3)c3ccc5ccc6c7c5c3n4C(C)(C)C7c3ccccc3-6)cc2)cc1-c1ccc2ccc3c4c2c1C(C)(C)C4c1ccccc1-3.

What is the InChIKey of 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene?

The InChIKey is RJDSFRVOZQUKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N/c1-32-14-15-37(30-47(32)45-27-22-35-20-25-41-39-10-6-8-12-43(39)55-52(41)50(35)54(45)58(55,2)3)33-16-18-34(19-17-33)38-24-29-49-48(31-38)46-28-23-36-21-26-42-40-11-7-9-13-44(40)56-53(42)51(36)57(46)60(49)59(56,4)5/h6-31,55-56H,1-5H3.

What are the key properties of 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene?

5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene has a molecular weight of 766.00 g/mol, XLogP of 15.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(18,18-dimethyl-14-pentacyclo[13.2.1.02,7.08,17.011,16]octadeca-2,4,6,8(17),9,11(16),12,14-octaenyl)-4-methylphenyl]phenyl]-25,25-dimethyl-1-azaheptacyclo[19.3.1.02,7.08,24.011,23.014,22.015,20]pentacosa-2(7),3,5,8(24),9,11(23),12,14(22),15,17,19-undecaene is sourced from PubChem (CID 163931661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).