N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine

C72H58N6S — CID 90057833

IUPACN-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine
SMILESCCn1c2ccccc2c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccc7c8ccccc8n(CC)c7c6)c6ccc7c8ccccc8n(CC)c7c6)cc5)s4)cc3)c3ccc4c5ccccc5n(CC)c4c3)cc21
InChIInChI=1S/C72H58N6S/c1-5-73-63-21-13-9-17-55(63)59-37-33-51(43-67(59)73)77(52-34-38-60-56-18-10-14-22-64(56)74(6-2)68(60)44-52)49-29-25-47(26-30-49)71-41-42-72(79-71)48-27-31-50(32-28-48)78(53-35-39-61-57-19-11-15-23-65(57)75(7-3)69(61)45-53)54-36-40-62-58-20-12-16-24-66(58)76(8-4)70(62)46-54/h9-46H,5-8H2,1-4H3
InChIKeyDELIEHPVTIYZNT-UHFFFAOYSA-N
MW1039.37 g/mol
LogP20.53
Rot. Bonds12

About N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine

N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine (PubChem CID 90057833) has the molecular formula C72H58N6S and a molecular weight of 1039.37 g/mol. Its IUPAC name is N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine.

Molecular Properties

Compound NameN-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine
PubChem CID90057833
Molecular FormulaC72H58N6S
Molecular Weight1039.37 g/mol
Exact Mass1038.44
IUPAC NameN-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine
SMILESCCn1c2ccccc2c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccc7c8ccccc8n(CC)c7c6)c6ccc7c8ccccc8n(CC)c7c6)cc5)s4)cc3)c3ccc4c5ccccc5n(CC)c4c3)cc21
InChIInChI=1S/C72H58N6S/c1-5-73-63-21-13-9-17-55(63)59-37-33-51(43-67(59)73)77(52-34-38-60-56-18-10-14-22-64(56)74(6-2)68(60)44-52)49-29-25-47(26-30-49)71-41-42-72(79-71)48-27-31-50(32-28-48)78(53-35-39-61-57-19-11-15-23-65(57)75(7-3)69(61)45-53)54-36-40-62-58-20-12-16-24-66(58)76(8-4)70(62)46-54/h9-46H,5-8H2,1-4H3
InChIKeyDELIEHPVTIYZNT-UHFFFAOYSA-N
XLogP20.53
TPSA26.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.37
LogP ≤ 520.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine?
The IUPAC name of N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine (CID 90057833) is N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine.
What is the SMILES notation for N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine?
The canonical SMILES for N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine is CCn1c2ccccc2c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccc7c8ccccc8n(CC)c7c6)c6ccc7c8ccccc8n(CC)c7c6)cc5)s4)cc3)c3ccc4c5ccccc5n(CC)c4c3)cc21.
What is the InChIKey of N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine?
The InChIKey is DELIEHPVTIYZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N6S/c1-5-73-63-21-13-9-17-55(63)59-37-33-51(43-67(59)73)77(52-34-38-60-56-18-10-14-22-64(56)74(6-2)68(60)44-52)49-29-25-47(26-30-49)71-41-42-72(79-71)48-27-31-50(32-28-48)78(53-35-39-61-57-19-11-15-23-65(57)75(7-3)69(61)45-53)54-36-40-62-58-20-12-16-24-66(58)76(8-4)70(62)46-54/h9-46H,5-8H2,1-4H3.
What are the key properties of N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine?
N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine has a molecular weight of 1039.37 g/mol, XLogP of 20.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-[bis(9-ethylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-ethyl-N-(9-ethylcarbazol-2-yl)carbazol-2-amine is sourced from PubChem (CID 90057833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).