N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine

C65H47N3 — CID 145345870

About N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine

N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine (PubChem CID 145345870) has the molecular formula C65H47N3 and a molecular weight of 870.11 g/mol. Its IUPAC name is N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine.

Molecular Properties

• Compound Name: N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine
• PubChem CID: 145345870
• Molecular Formula: C65H47N3
• Molecular Weight: 870.11 g/mol
• Exact Mass: 869.38
• IUPAC Name: N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine
• SMILES: C1=CCC(n2c3ccccc3c3cccc(N(c4ccc5c(c4)c4ccccc4n5C4=C5C=CCCC5CC=C4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c32)C=C1
• InChI: InChI=1S/C65H47N3/c1-2-21-43(22-3-1)67-58-34-14-9-26-48(58)50-29-17-38-62(64(50)67)66(44-39-40-60-52(41-44)49-27-10-15-35-59(49)68(60)57-36-16-20-42-19-4-5-23-45(42)57)61-37-18-33-56-63(61)51-28-8-13-32-55(51)65(56)53-30-11-6-24-46(53)47-25-7-12-31-54(47)65/h1-3,5-18,21,23-43H,4,19-20,22H2
• InChIKey: PJPQVUWTVDFLRQ-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.11
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine?

The IUPAC name of N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine (CID 145345870) is N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine.

What is the SMILES notation for N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine?

The canonical SMILES for N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine is C1=CCC(n2c3ccccc3c3cccc(N(c4ccc5c(c4)c4ccccc4n5C4=C5C=CCCC5CC=C4)c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c32)C=C1.

What is the InChIKey of N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine?

The InChIKey is PJPQVUWTVDFLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H47N3/c1-2-21-43(22-3-1)67-58-34-14-9-26-48(58)50-29-17-38-62(64(50)67)66(44-39-40-60-52(41-44)49-27-10-15-35-59(49)68(60)57-36-16-20-42-19-4-5-23-45(42)57)61-37-18-33-56-63(61)51-28-8-13-32-55(51)65(56)53-30-11-6-24-46(53)47-25-7-12-31-54(47)65/h1-3,5-18,21,23-43H,4,19-20,22H2.

What are the key properties of N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine?

N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine has a molecular weight of 870.11 g/mol, XLogP of 16.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(4,4a,5,6-tetrahydronaphthalen-1-yl)carbazol-3-yl]-9-cyclohexa-2,4-dien-1-yl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-1-amine is sourced from PubChem (CID 145345870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).