1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine

C100H96N6 — CID 20679874

IUPAC1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine
SMILESCCn1c2ccccc2c2cc(C(C)(C)c3cccc(N(c4cccc(C(C)(C)c5ccc6c(c5)c5ccccc5n6CC)c4)c4cc(C)c(N(c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7CC)c5)c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7CC)c5)c(C)c4)c3)ccc21
InChIInChI=1S/C100H96N6/c1-15-101-88-43-23-19-39-80(88)84-61-71(47-51-92(84)101)97(7,8)67-31-27-35-75(57-67)105(76-36-28-32-68(58-76)98(9,10)72-48-52-93-85(62-72)81-40-20-24-44-89(81)102(93)16-2)79-55-65(5)96(66(6)56-79)106(77-37-29-33-69(59-77)99(11,12)73-49-53-94-86(63-73)82-41-21-25-45-90(82)103(94)17-3)78-38-30-34-70(60-78)100(13,14)74-50-54-95-87(64-74)83-42-22-26-46-91(83)104(95)18-4/h19-64H,15-18H2,1-14H3
InChIKeyWWYDVCQUUHVWIQ-UHFFFAOYSA-N
MW1381.91 g/mol
LogP27.06
Rot. Bonds18

About 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine

1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine (PubChem CID 20679874) has the molecular formula C100H96N6 and a molecular weight of 1381.91 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine
PubChem CID20679874
Molecular FormulaC100H96N6
Molecular Weight1381.91 g/mol
Exact Mass1380.77
IUPAC Name1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine
SMILESCCn1c2ccccc2c2cc(C(C)(C)c3cccc(N(c4cccc(C(C)(C)c5ccc6c(c5)c5ccccc5n6CC)c4)c4cc(C)c(N(c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7CC)c5)c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7CC)c5)c(C)c4)c3)ccc21
InChIInChI=1S/C100H96N6/c1-15-101-88-43-23-19-39-80(88)84-61-71(47-51-92(84)101)97(7,8)67-31-27-35-75(57-67)105(76-36-28-32-68(58-76)98(9,10)72-48-52-93-85(62-72)81-40-20-24-44-89(81)102(93)16-2)79-55-65(5)96(66(6)56-79)106(77-37-29-33-69(59-77)99(11,12)73-49-53-94-86(63-73)82-41-21-25-45-90(82)103(94)17-3)78-38-30-34-70(60-78)100(13,14)74-50-54-95-87(64-74)83-42-22-26-46-91(83)104(95)18-4/h19-64H,15-18H2,1-14H3
InChIKeyWWYDVCQUUHVWIQ-UHFFFAOYSA-N
XLogP27.06
TPSA26.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.91
LogP ≤ 527.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine (CID 20679874) is 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine is CCn1c2ccccc2c2cc(C(C)(C)c3cccc(N(c4cccc(C(C)(C)c5ccc6c(c5)c5ccccc5n6CC)c4)c4cc(C)c(N(c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7CC)c5)c5cccc(C(C)(C)c6ccc7c(c6)c6ccccc6n7CC)c5)c(C)c4)c3)ccc21.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine?
The InChIKey is WWYDVCQUUHVWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H96N6/c1-15-101-88-43-23-19-39-80(88)84-61-71(47-51-92(84)101)97(7,8)67-31-27-35-75(57-67)105(76-36-28-32-68(58-76)98(9,10)72-48-52-93-85(62-72)81-40-20-24-44-89(81)102(93)16-2)79-55-65(5)96(66(6)56-79)106(77-37-29-33-69(59-77)99(11,12)73-49-53-94-86(63-73)82-41-21-25-45-90(82)103(94)17-3)78-38-30-34-70(60-78)100(13,14)74-50-54-95-87(64-74)83-42-22-26-46-91(83)104(95)18-4/h19-64H,15-18H2,1-14H3.
What are the key properties of 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine?
1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine has a molecular weight of 1381.91 g/mol, XLogP of 27.06, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrakis[3-[2-(9-ethylcarbazol-3-yl)propan-2-yl]phenyl]-2,6-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 20679874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).