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

C68H50N6S — CID 90057832

IUPACN-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine
SMILESCn1c2ccccc2c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccc7c8ccccc8n(C)c7c6)c6ccc7c8ccccc8n(C)c7c6)cc5)s4)cc3)c3ccc4c5ccccc5n(C)c4c3)cc21
InChIInChI=1S/C68H50N6S/c1-69-59-17-9-5-13-51(59)55-33-29-47(39-63(55)69)73(48-30-34-56-52-14-6-10-18-60(52)70(2)64(56)40-48)45-25-21-43(22-26-45)67-37-38-68(75-67)44-23-27-46(28-24-44)74(49-31-35-57-53-15-7-11-19-61(53)71(3)65(57)41-49)50-32-36-58-54-16-8-12-20-62(54)72(4)66(58)42-50/h5-42H,1-4H3
InChIKeyWAHUMWZXYVKMCU-UHFFFAOYSA-N
MW983.26 g/mol
LogP18.60
Rot. Bonds8

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

N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine (PubChem CID 90057832) has the molecular formula C68H50N6S and a molecular weight of 983.26 g/mol. Its IUPAC name is N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine.

Molecular Properties

Compound NameN-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine
PubChem CID90057832
Molecular FormulaC68H50N6S
Molecular Weight983.26 g/mol
Exact Mass982.38
IUPAC NameN-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine
SMILESCn1c2ccccc2c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccc7c8ccccc8n(C)c7c6)c6ccc7c8ccccc8n(C)c7c6)cc5)s4)cc3)c3ccc4c5ccccc5n(C)c4c3)cc21
InChIInChI=1S/C68H50N6S/c1-69-59-17-9-5-13-51(59)55-33-29-47(39-63(55)69)73(48-30-34-56-52-14-6-10-18-60(52)70(2)64(56)40-48)45-25-21-43(22-26-45)67-37-38-68(75-67)44-23-27-46(28-24-44)74(49-31-35-57-53-15-7-11-19-61(53)71(3)65(57)41-49)50-32-36-58-54-16-8-12-20-62(54)72(4)66(58)42-50/h5-42H,1-4H3
InChIKeyWAHUMWZXYVKMCU-UHFFFAOYSA-N
XLogP18.60
TPSA26.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.26
LogP ≤ 518.60
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-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine?
The IUPAC name of N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine (CID 90057832) is N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine.
What is the SMILES notation for N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine?
The canonical SMILES for N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine is Cn1c2ccccc2c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccc7c8ccccc8n(C)c7c6)c6ccc7c8ccccc8n(C)c7c6)cc5)s4)cc3)c3ccc4c5ccccc5n(C)c4c3)cc21.
What is the InChIKey of N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine?
The InChIKey is WAHUMWZXYVKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N6S/c1-69-59-17-9-5-13-51(59)55-33-29-47(39-63(55)69)73(48-30-34-56-52-14-6-10-18-60(52)70(2)64(56)40-48)45-25-21-43(22-26-45)67-37-38-68(75-67)44-23-27-46(28-24-44)74(49-31-35-57-53-15-7-11-19-61(53)71(3)65(57)41-49)50-32-36-58-54-16-8-12-20-62(54)72(4)66(58)42-50/h5-42H,1-4H3.
What are the key properties of N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine?
N-[4-[5-[4-[bis(9-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine has a molecular weight of 983.26 g/mol, XLogP of 18.60, 8 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-methylcarbazol-2-yl)amino]phenyl]thiophen-2-yl]phenyl]-9-methyl-N-(9-methylcarbazol-2-yl)carbazol-2-amine is sourced from PubChem (CID 90057832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).