1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine

C75H56N6 — CID 122607208

IUPAC1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine
SMILES[2H]N(c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc2)c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C75H56N6/c1-5-19-53(20-6-1)50-77-70-30-16-13-27-64(70)67-47-57(35-44-73(67)77)76-56-33-36-59(37-34-56)81(63-43-46-75-69(49-63)66-29-15-18-32-72(66)79(75)52-55-23-9-3-10-24-55)61-40-38-60(39-41-61)80(58-25-11-4-12-26-58)62-42-45-74-68(48-62)65-28-14-17-31-71(65)78(74)51-54-21-7-2-8-22-54/h1-49,76H,50-52H2/i/hD
InChIKeyJIWRYHBBWFEVHY-DYCDLGHISA-N
MW1042.32 g/mol
LogP19.84
Rot. Bonds14

About 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine

1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine (PubChem CID 122607208) has the molecular formula C75H56N6 and a molecular weight of 1042.32 g/mol. Its IUPAC name is 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine
PubChem CID122607208
Molecular FormulaC75H56N6
Molecular Weight1042.32 g/mol
Exact Mass1041.46
IUPAC Name1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine
SMILES[2H]N(c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc2)c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C75H56N6/c1-5-19-53(20-6-1)50-77-70-30-16-13-27-64(70)67-47-57(35-44-73(67)77)76-56-33-36-59(37-34-56)81(63-43-46-75-69(49-63)66-29-15-18-32-72(66)79(75)52-55-23-9-3-10-24-55)61-40-38-60(39-41-61)80(58-25-11-4-12-26-58)62-42-45-74-68(48-62)65-28-14-17-31-71(65)78(74)51-54-21-7-2-8-22-54/h1-49,76H,50-52H2/i/hD
InChIKeyJIWRYHBBWFEVHY-DYCDLGHISA-N
XLogP19.84
TPSA33.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.32
LogP ≤ 519.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine (CID 122607208) is 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine is [2H]N(c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc2)c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine?
The InChIKey is JIWRYHBBWFEVHY-DYCDLGHISA-N. The full InChI is InChI=1S/C75H56N6/c1-5-19-53(20-6-1)50-77-70-30-16-13-27-64(70)67-47-57(35-44-73(67)77)76-56-33-36-59(37-34-56)81(63-43-46-75-69(49-63)66-29-15-18-32-72(66)79(75)52-55-23-9-3-10-24-55)61-40-38-60(39-41-61)80(58-25-11-4-12-26-58)62-42-45-74-68(48-62)65-28-14-17-31-71(65)78(74)51-54-21-7-2-8-22-54/h1-49,76H,50-52H2/i/hD.
What are the key properties of 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine?
1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine has a molecular weight of 1042.32 g/mol, XLogP of 19.84, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine is sourced from PubChem (CID 122607208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).