[4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine

C59H37N7 — CID 121420537

IUPAC[4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine
SMILES[H]/N=C/c1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1
InChIInChI=1S/C59H37N7/c60-36-37-25-27-38(28-26-37)59-61-57(65-53-23-11-5-17-45(53)47-33-39(29-31-55(47)65)63-49-19-7-1-13-41(49)42-14-2-8-20-50(42)63)35-58(62-59)66-54-24-12-6-18-46(54)48-34-40(30-32-56(48)66)64-51-21-9-3-15-43(51)44-16-4-10-22-52(44)64/h1-36,60H/b60-36+
InChIKeyTXRPFETYIPFSET-RFSACCFGSA-N
MW843.99 g/mol
LogP14.53
Rot. Bonds6

About [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine

[4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine (PubChem CID 121420537) has the molecular formula C59H37N7 and a molecular weight of 843.99 g/mol. Its IUPAC name is [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine.

Molecular Properties

Compound Name[4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine
PubChem CID121420537
Molecular FormulaC59H37N7
Molecular Weight843.99 g/mol
Exact Mass843.31
IUPAC Name[4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine
SMILES[H]/N=C/c1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1
InChIInChI=1S/C59H37N7/c60-36-37-25-27-38(28-26-37)59-61-57(65-53-23-11-5-17-45(53)47-33-39(29-31-55(47)65)63-49-19-7-1-13-41(49)42-14-2-8-20-50(42)63)35-58(62-59)66-54-24-12-6-18-46(54)48-34-40(30-32-56(48)66)64-51-21-9-3-15-43(51)44-16-4-10-22-52(44)64/h1-36,60H/b60-36+
InChIKeyTXRPFETYIPFSET-RFSACCFGSA-N
XLogP14.53
TPSA69.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]methanimine
CID 121420476
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
3-carbazol-9-yl-9-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 148633406
3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-di(carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162055470
3-carbazol-9-yl-9-[4-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 130353815
3-carbazol-9-yl-9-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153459439
3-carbazol-9-yl-9-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]carbazole
CID 90211361
(4-carbazol-9-ylphenyl)-[4-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]phenyl]-diphenylsilane
CID 174090365
3-carbazol-9-yl-9-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572883
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 90211376
9-[4-[4-[4,6-bis[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-3,6-bis(4-carbazol-9-ylphenyl)carbazole
CID 101429712
22-[4-[4,6-bis[4-(5,15,29,39-tetraphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2,4(19),6(18),7,9,11,13,16,20,23,25(40),26(38),27,30,32,34,36-octadecaen-22-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-5,15,29,39-tetraphenyl-5,15,22,29,39-pentazaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(41),2,4(19),6(18),7,9,11,13,16,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 88949847

Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine?
The IUPAC name of [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine (CID 121420537) is [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine.
What is the SMILES notation for [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine?
The canonical SMILES for [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine is [H]/N=C/c1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)cc1.
What is the InChIKey of [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine?
The InChIKey is TXRPFETYIPFSET-RFSACCFGSA-N. The full InChI is InChI=1S/C59H37N7/c60-36-37-25-27-38(28-26-37)59-61-57(65-53-23-11-5-17-45(53)47-33-39(29-31-55(47)65)63-49-19-7-1-13-41(49)42-14-2-8-20-50(42)63)35-58(62-59)66-54-24-12-6-18-46(54)48-34-40(30-32-56(48)66)64-51-21-9-3-15-43(51)44-16-4-10-22-52(44)64/h1-36,60H/b60-36+.
What are the key properties of [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine?
[4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine has a molecular weight of 843.99 g/mol, XLogP of 14.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]methanimine is sourced from PubChem (CID 121420537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).