1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C86H82N4 — CID 170937222

IUPAC1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2cccc3c2CCCC3)c2cccc3c4ccccc4n(-c4ccc(C(C)(C)C)cc4)c23)c2ccc3c(C(C)C)cc(N(c4cccc5c4CCCC5)c4cccc5c6ccccc6n(-c6ccc(C(C)(C)C)cc6)c45)c4ccc1c2c34
InChIInChI=1S/C86H82N4/c1-53(2)71-51-79(89(73-35-19-25-55-23-11-13-27-61(55)73)77-37-21-31-67-63-29-15-17-33-75(63)87(83(67)77)59-43-39-57(40-44-59)85(5,6)7)69-50-48-66-72(54(3)4)52-80(70-49-47-65(71)81(69)82(66)70)90(74-36-20-26-56-24-12-14-28-62(56)74)78-38-22-32-68-64-30-16-18-34-76(64)88(84(68)78)60-45-41-58(42-46-60)86(8,9)10/h15-22,25-26,29-54H,11-14,23-24,27-28H2,1-10H3
InChIKeyJLODEMIRUFUELN-UHFFFAOYSA-N
MW1171.63 g/mol
LogP24.32
Rot. Bonds10

About 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 170937222) has the molecular formula C86H82N4 and a molecular weight of 1171.63 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
PubChem CID170937222
Molecular FormulaC86H82N4
Molecular Weight1171.63 g/mol
Exact Mass1170.65
IUPAC Name1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2cccc3c2CCCC3)c2cccc3c4ccccc4n(-c4ccc(C(C)(C)C)cc4)c23)c2ccc3c(C(C)C)cc(N(c4cccc5c4CCCC5)c4cccc5c6ccccc6n(-c6ccc(C(C)(C)C)cc6)c45)c4ccc1c2c34
InChIInChI=1S/C86H82N4/c1-53(2)71-51-79(89(73-35-19-25-55-23-11-13-27-61(55)73)77-37-21-31-67-63-29-15-17-33-75(63)87(83(67)77)59-43-39-57(40-44-59)85(5,6)7)69-50-48-66-72(54(3)4)52-80(70-49-47-65(71)81(69)82(66)70)90(74-36-20-26-56-24-12-14-28-62(56)74)78-38-22-32-68-64-30-16-18-34-76(64)88(84(68)78)60-45-41-58(42-46-60)86(8,9)10/h15-22,25-26,29-54H,11-14,23-24,27-28H2,1-10H3
InChIKeyJLODEMIRUFUELN-UHFFFAOYSA-N
XLogP24.32
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.63
LogP ≤ 524.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,8-di(propan-2-yl)-1-N,6-N-bis[9-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937258
3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937294
1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937256
6-N-[9-(3-tert-butylphenyl)carbazol-2-yl]-1-N-[9-(3-tert-butylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937359
1-N,6-N-bis[9-(2-tert-butylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937334
1-N,6-N-bis[9-(3-methylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937297
6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937250
1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937259
1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 174199656
1-N,6-N-bis[9-(2-methylphenyl)carbazol-2-yl]-3,8-di(propan-2-yl)-6-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 170937212
6-N-[9-(3-tert-butylphenyl)carbazol-2-yl]-1-N-[9-(3-tert-butylphenyl)carbazol-4-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
CID 174199803
4-tert-butyl-N-[4-[12-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]indolo[3,2-c]carbazol-5-yl]phenyl]-N-(4-tert-butylphenyl)aniline
CID 88541137

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937222) is 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2cccc3c2CCCC3)c2cccc3c4ccccc4n(-c4ccc(C(C)(C)C)cc4)c23)c2ccc3c(C(C)C)cc(N(c4cccc5c4CCCC5)c4cccc5c6ccccc6n(-c6ccc(C(C)(C)C)cc6)c45)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The InChIKey is JLODEMIRUFUELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82N4/c1-53(2)71-51-79(89(73-35-19-25-55-23-11-13-27-61(55)73)77-37-21-31-67-63-29-15-17-33-75(63)87(83(67)77)59-43-39-57(40-44-59)85(5,6)7)69-50-48-66-72(54(3)4)52-80(70-49-47-65(71)81(69)82(66)70)90(74-36-20-26-56-24-12-14-28-62(56)74)78-38-22-32-68-64-30-16-18-34-76(64)88(84(68)78)60-45-41-58(42-46-60)86(8,9)10/h15-22,25-26,29-54H,11-14,23-24,27-28H2,1-10H3.
What are the key properties of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1171.63 g/mol, XLogP of 24.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-1-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 170937222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).