1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole

About 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole (PubChem CID 160609074) has the molecular formula C168H113N5 and a molecular weight of 2201.79 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole.

Molecular Properties

Compound Name	1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole
PubChem CID	160609074
Molecular Formula	C168H113N5
Molecular Weight	2201.79 g/mol
Exact Mass	2199.90
IUPAC Name	1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole
SMILES	Cc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)c1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc3)c3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1
InChI	InChI=1S/C80H56N2.C50H32N2.C38H25N/c1-53-21-17-29-61(49-53)81(63-31-19-27-59(51-63)79(57-23-5-3-6-24-57)71-37-13-9-33-65(71)66-34-10-14-38-72(66)79)75-47-43-55-42-46-70-76(48-44-56-41-45-69(75)77(55)78(56)70)82(62-30-18-22-54(2)50-62)64-32-20-28-60(52-64)80(58-25-7-4-8-26-58)73-39-15-11-35-67(73)68-36-12-16-40-74(68)80;1-2-14-33(15-3-1)49-41-19-4-6-21-43(41)50(44-22-7-5-20-42(44)49)34-26-28-35(29-27-34)51-45-23-11-10-18-39(45)40-31-30-36(32-48(40)51)52-46-24-12-8-16-37(46)38-17-9-13-25-47(38)52;1-2-11-30(12-3-1)39-37-17-9-8-16-34(37)36-24-28(22-23-38(36)39)26-18-20-27(21-19-26)35-25-29-10-4-5-13-31(29)32-14-6-7-15-33(32)35/h3-52H,1-2H3;1-32H;1-25H
InChIKey	RFGPKSCXAHHGFY-UHFFFAOYSA-N
XLogP	44.81
TPSA	21.27 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	17
Heavy Atoms	173
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2201.79
LogP ≤ 5	44.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole?

The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole (CID 160609074) is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole.

What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole?

The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole is Cc1cccc(N(c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)c1.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccc(-n6c7ccccc7c7ccccc76)cc54)cc3)c3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)ccc32)cc1.

What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole?

The InChIKey is RFGPKSCXAHHGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2.C50H32N2.C38H25N/c1-53-21-17-29-61(49-53)81(63-31-19-27-59(51-63)79(57-23-5-3-6-24-57)71-37-13-9-33-65(71)66-34-10-14-38-72(66)79)75-47-43-55-42-46-70-76(48-44-56-41-45-69(75)77(55)78(56)70)82(62-30-18-22-54(2)50-62)64-32-20-28-60(52-64)80(58-25-7-4-8-26-58)73-39-15-11-35-67(73)68-36-12-16-40-74(68)80;1-2-14-33(15-3-1)49-41-19-4-6-21-43(41)50(44-22-7-5-20-42(44)49)34-26-28-35(29-27-34)51-45-23-11-10-18-39(45)40-31-30-36(32-48(40)51)52-46-24-12-8-16-37(46)38-17-9-13-25-47(38)52;1-2-11-30(12-3-1)39-37-17-9-8-16-34(37)36-24-28(22-23-38(36)39)26-18-20-27(21-19-26)35-25-29-10-4-5-13-31(29)32-14-6-7-15-33(32)35/h3-52H,1-2H3;1-32H;1-25H.

What are the key properties of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole?

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole has a molecular weight of 2201.79 g/mol, XLogP of 44.81, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2-carbazol-9-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-(4-phenanthren-9-ylphenyl)-9-phenylcarbazole is sourced from PubChem (CID 160609074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).