2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine

C106H76N2 — CID 88869077

About 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine

2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine (PubChem CID 88869077) has the molecular formula C106H76N2 and a molecular weight of 1377.79 g/mol. Its IUPAC name is 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine
• PubChem CID: 88869077
• Molecular Formula: C106H76N2
• Molecular Weight: 1377.79 g/mol
• Exact Mass: 1376.60
• IUPAC Name: 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(N(c2ccccc2)c2ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)c5cc(N(c6ccccc6)c6ccc7c(c6)C(C)(C)c6cc8c(cc6-7)C(C)(C)c6ccccc6-8)ccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c4c2)cc1C3(C)C
• InChI: InChI=1S/C106H76N2/c1-103(2)89-31-17-15-29-73(89)83-57-95-85(59-93(83)103)75-49-41-71(55-91(75)105(95,5)6)107(67-25-11-9-12-26-67)69-43-51-81-87(53-69)101(79-47-39-65-35-33-61-21-19-23-63-37-45-77(79)99(65)97(61)63)82-52-44-70(54-88(82)102(81)80-48-40-66-36-34-62-22-20-24-64-38-46-78(80)100(66)98(62)64)108(68-27-13-10-14-28-68)72-42-50-76-86-60-94-84(58-96(86)106(7,8)92(76)56-72)74-30-16-18-32-90(74)104(94,3)4/h9-60H,1-8H3
• InChIKey: QYCNELNXPAUEQS-UHFFFAOYSA-N
• XLogP: 29.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1377.79
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine?

The IUPAC name of 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine (CID 88869077) is 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine.

What is the SMILES notation for 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine?

The canonical SMILES for 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(N(c2ccccc2)c2ccc4c(-c5ccc6ccc7cccc8ccc5c6c78)c5cc(N(c6ccccc6)c6ccc7c(c6)C(C)(C)c6cc8c(cc6-7)C(C)(C)c6ccccc6-8)ccc5c(-c5ccc6ccc7cccc8ccc5c6c78)c4c2)cc1C3(C)C.

What is the InChIKey of 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine?

The InChIKey is QYCNELNXPAUEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H76N2/c1-103(2)89-31-17-15-29-73(89)83-57-95-85(59-93(83)103)75-49-41-71(55-91(75)105(95,5)6)107(67-25-11-9-12-26-67)69-43-51-81-87(53-69)101(79-47-39-65-35-33-61-21-19-23-63-37-45-77(79)99(65)97(61)63)82-52-44-70(54-88(82)102(81)80-48-40-66-36-34-62-22-20-24-64-38-46-78(80)100(66)98(62)64)108(68-27-13-10-14-28-68)72-42-50-76-86-60-94-84(58-96(86)106(7,8)92(76)56-72)74-30-16-18-32-90(74)104(94,3)4/h9-60H,1-8H3.

What are the key properties of 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine?

2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine has a molecular weight of 1377.79 g/mol, XLogP of 29.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-diphenyl-9,10-di(pyren-1-yl)-2-N,6-N-bis(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)anthracene-2,6-diamine is sourced from PubChem (CID 88869077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).