N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline

C80H62Br2N4 — CID 58323983

IUPACN,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C80H62Br2N4/c1-79(2,3)57-27-43-75-69(47-57)70-48-58(80(4,5)6)28-44-76(70)86(75)66-41-25-56(26-42-66)53-19-35-63(36-20-53)83(61-31-15-51(16-32-61)54-21-37-64(38-22-54)84-73-13-9-7-11-67(73)71-49-59(81)29-45-77(71)84)62-33-17-52(18-34-62)55-23-39-65(40-24-55)85-74-14-10-8-12-68(74)72-50-60(82)30-46-78(72)85/h7-50H,1-6H3
InChIKeyGAZLWSDUADYUTQ-UHFFFAOYSA-N
MW1239.21 g/mol
LogP23.57
Rot. Bonds9

About N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline

N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline (PubChem CID 58323983) has the molecular formula C80H62Br2N4 and a molecular weight of 1239.21 g/mol. Its IUPAC name is N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline.

Molecular Properties

Compound NameN,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline
PubChem CID58323983
Molecular FormulaC80H62Br2N4
Molecular Weight1239.21 g/mol
Exact Mass1236.33
IUPAC NameN,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)cc2)cc1
InChIInChI=1S/C80H62Br2N4/c1-79(2,3)57-27-43-75-69(47-57)70-48-58(80(4,5)6)28-44-76(70)86(75)66-41-25-56(26-42-66)53-19-35-63(36-20-53)83(61-31-15-51(16-32-61)54-21-37-64(38-22-54)84-73-13-9-7-11-67(73)71-49-59(81)29-45-77(71)84)62-33-17-52(18-34-62)55-23-39-65(40-24-55)85-74-14-10-8-12-68(74)72-50-60(82)30-46-78(72)85/h7-50H,1-6H3
InChIKeyGAZLWSDUADYUTQ-UHFFFAOYSA-N
XLogP23.57
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.21
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline?
The IUPAC name of N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline (CID 58323983) is N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline.
What is the SMILES notation for N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline?
The canonical SMILES for N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)c3ccc(-c4ccc(-n5c6ccccc6c6cc(Br)ccc65)cc4)cc3)cc2)cc1.
What is the InChIKey of N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline?
The InChIKey is GAZLWSDUADYUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H62Br2N4/c1-79(2,3)57-27-43-75-69(47-57)70-48-58(80(4,5)6)28-44-76(70)86(75)66-41-25-56(26-42-66)53-19-35-63(36-20-53)83(61-31-15-51(16-32-61)54-21-37-64(38-22-54)84-73-13-9-7-11-67(73)71-49-59(81)29-45-77(71)84)62-33-17-52(18-34-62)55-23-39-65(40-24-55)85-74-14-10-8-12-68(74)72-50-60(82)30-46-78(72)85/h7-50H,1-6H3.
What are the key properties of N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline?
N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline has a molecular weight of 1239.21 g/mol, XLogP of 23.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-[4-(3-bromocarbazol-9-yl)phenyl]phenyl]-4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]aniline is sourced from PubChem (CID 58323983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).