N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine

C59H38N2 — CID 164988864

IUPACN-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc31)c1ccccc1-2
InChIInChI=1S/C59H38N2/c1-3-16-39(17-4-1)40-32-34-43(35-33-40)60(44-36-37-47-46-23-9-12-30-54(46)61(56(47)38-44)42-20-5-2-6-21-42)55-31-15-29-53-58(55)49-24-8-11-27-51(49)59(53)50-26-10-7-22-45(50)48-25-13-18-41-19-14-28-52(59)57(41)48/h1-38H/i13D,14D,18D,19D,25D,28D
InChIKeyMEBDOAKPPXNBEY-RSTDJXRPSA-N
MW781.00 g/mol
LogP15.42
Rot. Bonds5

About N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine

N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine (PubChem CID 164988864) has the molecular formula C59H38N2 and a molecular weight of 781.00 g/mol. Its IUPAC name is N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine.

Molecular Properties

Compound NameN-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
PubChem CID164988864
Molecular FormulaC59H38N2
Molecular Weight781.00 g/mol
Exact Mass780.34
IUPAC NameN-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc31)c1ccccc1-2
InChIInChI=1S/C59H38N2/c1-3-16-39(17-4-1)40-32-34-43(35-33-40)60(44-36-37-47-46-23-9-12-30-54(46)61(56(47)38-44)42-20-5-2-6-21-42)55-31-15-29-53-58(55)49-24-8-11-27-51(49)59(53)50-26-10-7-22-45(50)48-25-13-18-41-19-14-28-52(59)57(41)48/h1-38H/i13D,14D,18D,19D,25D,28D
InChIKeyMEBDOAKPPXNBEY-RSTDJXRPSA-N
XLogP15.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 164976524
N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-N-naphthalen-2-yl-9-phenylcarbazol-3-amine;N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(2-phenylphenyl)carbazol-3-amine;N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 165104115
N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-amine
CID 165069315
4-N,4-N-diphenyl-4-N'-(9-phenylcarbazol-2-yl)-4-N'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838090
3-N',4-N-diphenyl-3-N'-(9-phenylcarbazol-2-yl)-4-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838003
4-N,4-N'-diphenyl-4-N-(9-phenylcarbazol-2-yl)-4-N'-(2-phenylphenyl)-9,9'-spirobi[fluorene]-4,4'-diamine
CID 164838007
3-N',4-N-diphenyl-4-N-(9-phenylcarbazol-2-yl)-3-N'-(2-phenylphenyl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838074
3-N'-naphthalen-1-yl-3-N',4-N-diphenyl-4-N-(9-phenylcarbazol-2-yl)-9,9'-spirobi[fluorene]-3',4-diamine
CID 164838063
N-naphthalen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine
CID 165025146
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 121285816
N-phenyl-N-[4-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 163813386
4-N-naphthalen-1-yl-1-N',1-N'-diphenyl-4-N-(9-phenylcarbazol-2-yl)-9,9'-spirobi[fluorene]-1',4-diamine
CID 164838106

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?
The IUPAC name of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine (CID 164988864) is N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine.
What is the SMILES notation for N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?
The canonical SMILES for N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine is [2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3ccccc3-c3c(N(c4ccc(-c5ccccc5)cc4)c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cccc31)c1ccccc1-2.
What is the InChIKey of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?
The InChIKey is MEBDOAKPPXNBEY-RSTDJXRPSA-N. The full InChI is InChI=1S/C59H38N2/c1-3-16-39(17-4-1)40-32-34-43(35-33-40)60(44-36-37-47-46-23-9-12-30-54(46)61(56(47)38-44)42-20-5-2-6-21-42)55-31-15-29-53-58(55)49-24-8-11-27-51(49)59(53)50-26-10-7-22-45(50)48-25-13-18-41-19-14-28-52(59)57(41)48/h1-38H/i13D,14D,18D,19D,25D,28D.
What are the key properties of N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?
N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine has a molecular weight of 781.00 g/mol, XLogP of 15.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4'-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine is sourced from PubChem (CID 164988864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).