N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline

C97H72N4 — CID 88985239

About N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline

N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline (PubChem CID 88985239) has the molecular formula C97H72N4 and a molecular weight of 1293.67 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline.

Molecular Properties

• Compound Name: N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline
• PubChem CID: 88985239
• Molecular Formula: C97H72N4
• Molecular Weight: 1293.67 g/mol
• Exact Mass: 1292.58
• IUPAC Name: N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline
• SMILES: C1=CCC(N(c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4c(-c5ccc(N(c6ccccc6)c6cccc(-c7ccc8c(c7)C7C=CCCC7N8c7ccccc7)c6)cc5)cccc43)cc2)c2cccc(-c3ccc4c(c3)c3c(n4-c4ccccc4)CCC=C3)c2)C=C1
• InChI: InChI=1S/C97H72N4/c1-5-27-71(28-6-1)98(77-35-21-25-67(61-77)69-53-59-93-85(63-69)81-37-15-19-47-91(81)100(93)73-31-9-3-10-32-73)75-55-49-65(50-56-75)79-41-23-45-89-95(79)83-39-13-17-43-87(83)97(89)88-44-18-14-40-84(88)96-80(42-24-46-90(96)97)66-51-57-76(58-52-66)99(72-29-7-2-8-30-72)78-36-22-26-68(62-78)70-54-60-94-86(64-70)82-38-16-20-48-92(82)101(94)74-33-11-4-12-34-74/h1-18,21-29,31-46,49-64,72,81,91H,19-20,30,47-48H2
• InChIKey: OBPWJFJEWVNINU-UHFFFAOYSA-N
• XLogP: 25.05
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.67
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline?

The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline (CID 88985239) is N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline.

What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline?

The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline is C1=CCC(N(c2ccc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4c(-c5ccc(N(c6ccccc6)c6cccc(-c7ccc8c(c7)C7C=CCCC7N8c7ccccc7)c6)cc5)cccc43)cc2)c2cccc(-c3ccc4c(c3)c3c(n4-c4ccccc4)CCC=C3)c2)C=C1.

What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline?

The InChIKey is OBPWJFJEWVNINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H72N4/c1-5-27-71(28-6-1)98(77-35-21-25-67(61-77)69-53-59-93-85(63-69)81-37-15-19-47-91(81)100(93)73-31-9-3-10-32-73)75-55-49-65(50-56-75)79-41-23-45-89-95(79)83-39-13-17-43-87(83)97(89)88-44-18-14-40-84(88)96-80(42-24-46-90(96)97)66-51-57-76(58-52-66)99(72-29-7-2-8-30-72)78-36-22-26-68(62-78)70-54-60-94-86(64-70)82-38-16-20-48-92(82)101(94)74-33-11-4-12-34-74/h1-18,21-29,31-46,49-64,72,81,91H,19-20,30,47-48H2.

What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline?

N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline has a molecular weight of 1293.67 g/mol, XLogP of 25.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-2,4-dien-1-yl-N-[4-[4'-[4-(N-[3-(9-phenyl-4b,7,8,8a-tetrahydrocarbazol-3-yl)phenyl]anilino)phenyl]-9,9'-spirobi[fluorene]-4-yl]phenyl]-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)aniline is sourced from PubChem (CID 88985239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).