4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine

C80H51N3 — CID 153308716

IUPAC4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3cccc4c(N(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc1c34)c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(c13)C2
InChIInChI=1S/C80H51N3/c1-3-22-59(23-4-1)82-72-32-9-7-26-63(72)66-49-55(38-45-75(66)82)51-34-40-61(41-35-51)81(62-42-36-52(37-43-62)56-39-46-76-67(50-56)64-27-8-10-33-73(64)83(76)60-24-5-2-6-25-60)74-47-44-71-79-65(74)28-15-31-70(79)80(71)68-29-13-18-53-16-11-20-57(77(53)68)48-58-21-12-17-54-19-14-30-69(80)78(54)58/h1-47,49-50H,48H2/i11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,29D,30D
InChIKeyAEYNPZOMTLGOKU-GHDGBRPGSA-N
MW1066.38 g/mol
LogP20.74
Rot. Bonds7

About 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine

4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine (PubChem CID 153308716) has the molecular formula C80H51N3 and a molecular weight of 1066.38 g/mol. Its IUPAC name is 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine.

Molecular Properties

Compound Name4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine
PubChem CID153308716
Molecular FormulaC80H51N3
Molecular Weight1066.38 g/mol
Exact Mass1065.48
IUPAC Name4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine
SMILES[2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3cccc4c(N(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc1c34)c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(c13)C2
InChIInChI=1S/C80H51N3/c1-3-22-59(23-4-1)82-72-32-9-7-26-63(72)66-49-55(38-45-75(66)82)51-34-40-61(41-35-51)81(62-42-36-52(37-43-62)56-39-46-76-67(50-56)64-27-8-10-33-73(64)83(76)60-24-5-2-6-25-60)74-47-44-71-79-65(74)28-15-31-70(79)80(71)68-29-13-18-53-16-11-20-57(77(53)68)48-58-21-12-17-54-19-14-30-69(80)78(54)58/h1-47,49-50H,48H2/i11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,29D,30D
InChIKeyAEYNPZOMTLGOKU-GHDGBRPGSA-N
XLogP20.74
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.38
LogP ≤ 520.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine with MolForge

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Related Compounds

N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine
CID 153308694
9-phenyl-N-(4-phenylphenyl)-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165019271
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)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 164988864
N,9-diphenyl-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165019267
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
CID 89491387
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-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
N-(4-carbazol-9-ylphenyl)-4-phenyl-N-(4-spiro[tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene]-6-ylphenyl)aniline;N-phenyl-N-[4-(3-phenylcarbazol-9-yl)phenyl]-4-spiro[tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene]-6-ylaniline
CID 158220766
9-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-N-(1',2',3',4'-tetradeuteriospiro[benzo[a]phenalene-7,9'-fluorene]-4-yl)carbazol-3-amine
CID 165015040
2,3,4,6-tetradeuterio-5-(9-phenylcarbazol-3-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 165384039
2,3,5,6-tetradeuterio-4-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 165384299

Frequently Asked Questions

What is the IUPAC name of 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine?
The IUPAC name of 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine (CID 153308716) is 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine.
What is the SMILES notation for 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine?
The canonical SMILES for 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine is [2H]c1c([2H])c2c3c(c([2H])c([2H])c([2H])c3c1[2H])C1(c3cccc4c(N(c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc1c34)c1c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c(c13)C2.
What is the InChIKey of 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine?
The InChIKey is AEYNPZOMTLGOKU-GHDGBRPGSA-N. The full InChI is InChI=1S/C80H51N3/c1-3-22-59(23-4-1)82-72-32-9-7-26-63(72)66-49-55(38-45-75(66)82)51-34-40-61(41-35-51)81(62-42-36-52(37-43-62)56-39-46-76-67(50-56)64-27-8-10-33-73(64)83(76)60-24-5-2-6-25-60)74-47-44-71-79-65(74)28-15-31-70(79)80(71)68-29-13-18-53-16-11-20-57(77(53)68)48-58-21-12-17-54-19-14-30-69(80)78(54)58/h1-47,49-50H,48H2/i11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,29D,30D.
What are the key properties of 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine?
4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine has a molecular weight of 1066.38 g/mol, XLogP of 20.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,8,9,10,14,15,16,18,19,20-dodecadeuterio-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]spiro[pentacyclo[11.7.1.13,7.017,21.011,22]docosa-1(20),3,5,7(22),8,10,13,15,17(21),18-decaene-2,2'-tricyclo[5.3.1.03,11]undeca-1(10),3(11),4,6,8-pentaene]-6'-amine is sourced from PubChem (CID 153308716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).