N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine

C59H36N2S — CID 164976384

IUPACN-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c(N(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c4cccc5sc6ccccc6c45)c3c1[2H])C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C59H36N2S/c1-2-16-37(17-3-1)60-51-28-12-7-21-42(51)43-33-32-38(36-54(43)60)61(53-29-15-31-56-58(53)46-22-8-13-30-55(46)62-56)52-35-34-50-57-44(23-14-24-45(52)57)41-20-6-11-27-49(41)59(50)47-25-9-4-18-39(47)40-19-5-10-26-48(40)59/h1-36H/i14D,23D,24D,34D,35D
InChIKeyRUWIELNCCXAUDV-JTAWZMMMSA-N
MW810.05 g/mol
LogP16.12
Rot. Bonds4

About N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine

N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine (PubChem CID 164976384) has the molecular formula C59H36N2S and a molecular weight of 810.05 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine
PubChem CID164976384
Molecular FormulaC59H36N2S
Molecular Weight810.05 g/mol
Exact Mass809.29
IUPAC NameN-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c(N(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c4cccc5sc6ccccc6c45)c3c1[2H])C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C59H36N2S/c1-2-16-37(17-3-1)60-51-28-12-7-21-42(51)43-33-32-38(36-54(43)60)61(53-29-15-31-56-58(53)46-22-8-13-30-55(46)62-56)52-35-34-50-57-44(23-14-24-45(52)57)41-20-6-11-27-49(41)59(50)47-25-9-4-18-39(47)40-19-5-10-26-48(40)59/h1-36H/i14D,23D,24D,34D,35D
InChIKeyRUWIELNCCXAUDV-JTAWZMMMSA-N
XLogP16.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.05
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-dibenzothiophen-1-yl-N-(1,2,3,4,5,6-hexadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-9-yl)-9-phenylcarbazol-3-amine
CID 164962740
N-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
N-dibenzothiophen-1-yl-9-phenyl-N-spiro[benzo[a]phenalene-7,9'-xanthene]-9-ylcarbazol-2-amine
CID 164794408
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
N-dibenzothiophen-1-yl-N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenylcarbazol-2-amine
CID 167357300
12-phenyl-N-pyridin-2-yl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzothiolo[3,2-a]carbazol-10-amine
CID 146332886
N-(3-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N,9-diphenylcarbazol-2-amine
CID 156664793
9-phenyl-N-(9-phenylcarbazol-2-yl)-N-(9,9'-spirobi[fluorene]-3-yl)carbazol-2-amine
CID 145334998
N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
CID 170139006
9-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-3-ylcarbazol-2-amine
CID 164732018
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

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine (CID 164976384) is N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine is [2H]c1c([2H])c2c3c(c([2H])c([2H])c(N(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c4cccc5sc6ccccc6c45)c3c1[2H])C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine?
The InChIKey is RUWIELNCCXAUDV-JTAWZMMMSA-N. The full InChI is InChI=1S/C59H36N2S/c1-2-16-37(17-3-1)60-51-28-12-7-21-42(51)43-33-32-38(36-54(43)60)61(53-29-15-31-56-58(53)46-22-8-13-30-55(46)62-56)52-35-34-50-57-44(23-14-24-45(52)57)41-20-6-11-27-49(41)59(50)47-25-9-4-18-39(47)40-19-5-10-26-48(40)59/h1-36H/i14D,23D,24D,34D,35D.
What are the key properties of N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine?
N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine has a molecular weight of 810.05 g/mol, XLogP of 16.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-(1,2,3,5,6-pentadeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)-9-phenylcarbazol-2-amine is sourced from PubChem (CID 164976384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).