3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

C59H40N2 — CID 118349947

About 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118349947) has the molecular formula C59H40N2 and a molecular weight of 776.98 g/mol. Its IUPAC name is 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 118349947
• Molecular Formula: C59H40N2
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.32
• IUPAC Name: 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: C=C(/C=c1\c(=C2\C=CC=CC2)c2ccccc2c2ccccc12)c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C59H40N2/c1-39(35-54-48-25-9-8-23-46(48)47-24-10-11-28-51(47)59(54)40-17-4-2-5-18-40)41-19-16-22-45(36-41)61-56-30-15-13-27-50(56)53-38-43(32-34-58(53)61)42-31-33-57-52(37-42)49-26-12-14-29-55(49)60(57)44-20-6-3-7-21-44/h2-17,19-38H,1,18H2/b54-35-,59-40-
• InChIKey: ABDOKYJITPXGAG-BCWNOMTHSA-N
• XLogP: 14.01
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 118349947) is 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is C=C(/C=c1\c(=C2\C=CC=CC2)c2ccccc2c2ccccc12)c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1.

What is the InChIKey of 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is ABDOKYJITPXGAG-BCWNOMTHSA-N. The full InChI is InChI=1S/C59H40N2/c1-39(35-54-48-25-9-8-23-46(48)47-24-10-11-28-51(47)59(54)40-17-4-2-5-18-40)41-19-16-22-45(36-41)61-56-30-15-13-27-50(56)53-38-43(32-34-58(53)61)42-31-33-57-52(37-42)49-26-12-14-29-55(49)60(57)44-20-6-3-7-21-44/h2-17,19-38H,1,18H2/b54-35-,59-40-.

What are the key properties of 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 776.98 g/mol, XLogP of 14.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-[(3Z)-3-[(10E)-10-cyclohexa-2,4-dien-1-ylidenephenanthren-9-ylidene]prop-1-en-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118349947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).