4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene

C54H33N — CID 87729072

About 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene

4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene (PubChem CID 87729072) has the molecular formula C54H33N and a molecular weight of 695.87 g/mol. Its IUPAC name is 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene.

Molecular Properties

• Compound Name: 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
• PubChem CID: 87729072
• Molecular Formula: C54H33N
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.26
• IUPAC Name: 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene
• SMILES: C=C/C=C\C1=C(C)c2cc3c4ccccc4c(-c4ccc(-c5cc6c7cccc8c7c(cc6c6ccccc56)-c5ncccc5-8)cc4)cc3c3cccc1c23
• InChI: InChI=1S/C54H33N/c1-3-4-12-34-31(2)44-27-47-37-15-7-5-13-35(37)45(28-49(47)41-19-9-17-39(34)52(41)44)32-22-24-33(25-23-32)46-29-50-42-20-10-18-40-43-21-11-26-55-54(43)51(53(40)42)30-48(50)38-16-8-6-14-36(38)46/h3-30H,1H2,2H3/b12-4-
• InChIKey: MDHHDMYHWPTSOK-QCDXTXTGSA-N
• XLogP: 14.97
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

The IUPAC name of 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene (CID 87729072) is 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene.

What is the SMILES notation for 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

The canonical SMILES for 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene is C=C/C=C\C1=C(C)c2cc3c4ccccc4c(-c4ccc(-c5cc6c7cccc8c7c(cc6c6ccccc56)-c5ncccc5-8)cc4)cc3c3cccc1c23.

What is the InChIKey of 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

The InChIKey is MDHHDMYHWPTSOK-QCDXTXTGSA-N. The full InChI is InChI=1S/C54H33N/c1-3-4-12-34-31(2)44-27-47-37-15-7-5-13-35(37)45(28-49(47)41-19-9-17-39(34)52(41)44)32-22-24-33(25-23-32)46-29-50-42-20-10-18-40-43-21-11-26-55-54(43)51(53(40)42)30-48(50)38-16-8-6-14-36(38)46/h3-30H,1H2,2H3/b12-4-.

What are the key properties of 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene?

4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene has a molecular weight of 695.87 g/mol, XLogP of 14.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[15-[(1Z)-buta-1,3-dienyl]-14-methyl-4-pentacyclo[11.6.1.02,11.05,10.016,20]icosa-1,3,5,7,9,11,13(20),14,16,18-decaenyl]phenyl]-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 87729072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).