12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C69H44N4 — CID 118613584

About 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 118613584) has the molecular formula C69H44N4 and a molecular weight of 929.14 g/mol. Its IUPAC name is 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

• Compound Name: 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• PubChem CID: 118613584
• Molecular Formula: C69H44N4
• Molecular Weight: 929.14 g/mol
• Exact Mass: 928.36
• IUPAC Name: 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
• SMILES: C1=C(c2ccc3c(c2)c2ccc4c(c2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)-c2ccccc2C42c3ccccc3-c3ccccc32)C=C2c3c(ccc4ccccc34)N(c3ccccc3)C2C1
• InChI: InChI=1S/C69H44N4/c1-4-19-44(20-5-1)60-42-61(45-21-6-2-7-22-45)71-68(70-60)73-62-37-33-46(47-34-38-63-55(41-47)65-49-25-11-10-18-43(49)32-39-64(65)72(63)48-23-8-3-9-24-48)40-54(62)52-35-36-59-66(67(52)73)53-28-14-17-31-58(53)69(59)56-29-15-12-26-50(56)51-27-13-16-30-57(51)69/h1-37,39-42,63H,38H2
• InChIKey: XALNPLMLNWFRGB-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.14
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The IUPAC name of 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 118613584) is 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

What is the SMILES notation for 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The canonical SMILES for 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is C1=C(c2ccc3c(c2)c2ccc4c(c2n3-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)-c2ccccc2C42c3ccccc3-c3ccccc32)C=C2c3c(ccc4ccccc34)N(c3ccccc3)C2C1.

What is the InChIKey of 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

The InChIKey is XALNPLMLNWFRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N4/c1-4-19-44(20-5-1)60-42-61(45-21-6-2-7-22-45)71-68(70-60)73-62-37-33-46(47-34-38-63-55(41-47)65-49-25-11-10-18-43(49)32-39-64(65)72(63)48-23-8-3-9-24-48)40-54(62)52-35-36-59-66(67(52)73)53-28-14-17-31-58(53)69(59)56-29-15-12-26-50(56)51-27-13-16-30-57(51)69/h1-37,39-42,63H,38H2.

What are the key properties of 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?

12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 929.14 g/mol, XLogP of 16.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12'-(4,6-diphenylpyrimidin-2-yl)-3'-(7-phenyl-7a,8-dihydrobenzo[c]carbazol-10-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 118613584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).