2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole

C76H56N6OS — CID 139533388

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc3ccccc3o2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2nc3ccccc3s2)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C76H56N6OS/c1-41-17-25-59-49(33-41)50-34-42(2)18-26-60(50)79(59)71-69(75-77-57-13-9-11-15-67(57)83-75)72(80-61-27-19-43(3)35-51(61)52-36-44(4)20-28-62(52)80)74(82-65-31-23-47(7)39-55(65)56-40-48(8)24-32-66(56)82)70(76-78-58-14-10-12-16-68(58)84-76)73(71)81-63-29-21-45(5)37-53(63)54-38-46(6)22-30-64(54)81/h9-40H,1-8H3
InChIKeyRZJOMCYNDHKXRA-UHFFFAOYSA-N
MW1101.39 g/mol
LogP20.63
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole

2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 139533388) has the molecular formula C76H56N6OS and a molecular weight of 1101.39 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID139533388
Molecular FormulaC76H56N6OS
Molecular Weight1101.39 g/mol
Exact Mass1100.42
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc3ccccc3o2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2nc3ccccc3s2)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C76H56N6OS/c1-41-17-25-59-49(33-41)50-34-42(2)18-26-60(50)79(59)71-69(75-77-57-13-9-11-15-67(57)83-75)72(80-61-27-19-43(3)35-51(61)52-36-44(4)20-28-62(52)80)74(82-65-31-23-47(7)39-55(65)56-40-48(8)24-32-66(56)82)70(76-78-58-14-10-12-16-68(58)84-76)73(71)81-63-29-21-45(5)37-53(63)54-38-46(6)22-30-64(54)81/h9-40H,1-8H3
InChIKeyRZJOMCYNDHKXRA-UHFFFAOYSA-N
XLogP20.63
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.39
LogP ≤ 520.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole (CID 139533388) is 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc3ccccc3o2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2nc3ccccc3s2)c1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is RZJOMCYNDHKXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H56N6OS/c1-41-17-25-59-49(33-41)50-34-42(2)18-26-60(50)79(59)71-69(75-77-57-13-9-11-15-67(57)83-75)72(80-61-27-19-43(3)35-51(61)52-36-44(4)20-28-62(52)80)74(82-65-31-23-47(7)39-55(65)56-40-48(8)24-32-66(56)82)70(76-78-58-14-10-12-16-68(58)84-76)73(71)81-63-29-21-45(5)37-53(63)54-38-46(6)22-30-64(54)81/h9-40H,1-8H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 1101.39 g/mol, XLogP of 20.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 139533388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).