1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine

C128H116Br2N6 — CID 158589820

IUPAC1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7c7ccccc7n8-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc7ccc4c5c76)cccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-n2c3ccccc3c3c(Nc4ccccc4)cccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C80H74N4.C32H34N2.C16H8Br2/c1-77(2,3)53-45-54(78(4,5)6)48-59(47-53)83-65-31-21-19-29-61(65)75-69(33-23-35-71(75)83)81(57-25-15-13-16-26-57)67-43-39-51-38-42-64-68(44-40-52-37-41-63(67)73(51)74(52)64)82(58-27-17-14-18-28-58)70-34-24-36-72-76(70)62-30-20-22-32-66(62)84(72)60-49-55(79(7,8)9)46-56(50-60)80(10,11)12;1-31(2,3)22-19-23(32(4,5)6)21-25(20-22)34-28-17-11-10-15-26(28)30-27(16-12-18-29(30)34)33-24-13-8-7-9-14-24;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h13-50H,1-12H3;7-21,33H,1-6H3;1-8H
InChIKeyHUHOPGJUKWWQAJ-UHFFFAOYSA-N
MW1898.19 g/mol
LogP38.14
Rot. Bonds11

About 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine

1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine (PubChem CID 158589820) has the molecular formula C128H116Br2N6 and a molecular weight of 1898.19 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine.

Molecular Properties

Compound Name1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine
PubChem CID158589820
Molecular FormulaC128H116Br2N6
Molecular Weight1898.19 g/mol
Exact Mass1894.76
IUPAC Name1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7c7ccccc7n8-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc7ccc4c5c76)cccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-n2c3ccccc3c3c(Nc4ccccc4)cccc32)cc(C(C)(C)C)c1
InChIInChI=1S/C80H74N4.C32H34N2.C16H8Br2/c1-77(2,3)53-45-54(78(4,5)6)48-59(47-53)83-65-31-21-19-29-61(65)75-69(33-23-35-71(75)83)81(57-25-15-13-16-26-57)67-43-39-51-38-42-64-68(44-40-52-37-41-63(67)73(51)74(52)64)82(58-27-17-14-18-28-58)70-34-24-36-72-76(70)62-30-20-22-32-66(62)84(72)60-49-55(79(7,8)9)46-56(50-60)80(10,11)12;1-31(2,3)22-19-23(32(4,5)6)21-25(20-22)34-28-17-11-10-15-26(28)30-27(16-12-18-29(30)34)33-24-13-8-7-9-14-24;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h13-50H,1-12H3;7-21,33H,1-6H3;1-8H
InChIKeyHUHOPGJUKWWQAJ-UHFFFAOYSA-N
XLogP38.14
TPSA33.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001898.19
LogP ≤ 538.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 156529590
9-(3,5-ditert-butylphenyl)-N-naphtho[2,1-b][1]benzofuran-8-yl-N-phenylcarbazol-4-amine
CID 156529816
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenyl]propan-2-yl]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenyl]propan-2-yl]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 160842359
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185
N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
N-(4-tert-butylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]aniline
CID 170298373
16-bromo-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 87411988
N-(6-bromopyren-1-yl)-N-phenylpyrimidin-2-amine;N-phenylaniline;1-N,6-N,6-N-triphenyl-1-N-pyrimidin-2-ylpyrene-1,6-diamine
CID 160785700
6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
N-(6-bromopyren-1-yl)-N-phenyldibenzofuran-4-amine;N-[4-[2-[4-(dibenzofuran-4-ylamino)phenoxy]ethoxy]phenyl]dibenzofuran-4-amine;1-N,6-N-di(dibenzofuran-4-yl)-1-N-[4-[2-[4-[dibenzofuran-4-yl-[6-(N-dibenzofuran-4-ylanilino)pyren-1-yl]amino]phenoxy]ethoxy]phenyl]-6-N-phenylpyrene-1,6-diamine
CID 157095416

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine?
The IUPAC name of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine (CID 158589820) is 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine.
What is the SMILES notation for 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine?
The canonical SMILES for 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.CC(C)(C)c1cc(-n2c3ccccc3c3c(N(c4ccccc4)c4ccc5ccc6c(N(c7ccccc7)c7cccc8c7c7ccccc7n8-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)ccc7ccc4c5c76)cccc32)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-n2c3ccccc3c3c(Nc4ccccc4)cccc32)cc(C(C)(C)C)c1.
What is the InChIKey of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine?
The InChIKey is HUHOPGJUKWWQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74N4.C32H34N2.C16H8Br2/c1-77(2,3)53-45-54(78(4,5)6)48-59(47-53)83-65-31-21-19-29-61(65)75-69(33-23-35-71(75)83)81(57-25-15-13-16-26-57)67-43-39-51-38-42-64-68(44-40-52-37-41-63(67)73(51)74(52)64)82(58-27-17-14-18-28-58)70-34-24-36-72-76(70)62-30-20-22-32-66(62)84(72)60-49-55(79(7,8)9)46-56(50-60)80(10,11)12;1-31(2,3)22-19-23(32(4,5)6)21-25(20-22)34-28-17-11-10-15-26(28)30-27(16-12-18-29(30)34)33-24-13-8-7-9-14-24;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h13-50H,1-12H3;7-21,33H,1-6H3;1-8H.
What are the key properties of 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine?
1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine has a molecular weight of 1898.19 g/mol, XLogP of 38.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[9-(3,5-ditert-butylphenyl)carbazol-4-yl]-1-N,6-N-diphenylpyrene-1,6-diamine;1,6-dibromopyrene;9-(3,5-ditert-butylphenyl)-N-phenylcarbazol-4-amine is sourced from PubChem (CID 158589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).