2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole

C72H43N7S — CID 89419706

IUPAC2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc(-n5c6ccc7ccccc7c6c6cc(-c7ccc(-c8nc9ccccc9s8)cc7)c7ccccc7c65)n4)ccc32)cc1
InChIInChI=1S/C72H43N7S/c1-3-18-49(19-4-1)77-61-28-14-11-24-53(61)57-41-47(36-38-63(57)77)69-74-70(48-37-39-64-58(42-48)54-25-12-15-29-62(54)78(64)50-20-5-2-6-21-50)76-72(75-69)79-65-40-35-44-17-7-8-22-51(44)67(65)59-43-56(52-23-9-10-26-55(52)68(59)79)45-31-33-46(34-32-45)71-73-60-27-13-16-30-66(60)80-71/h1-43H
InChIKeyKQCKWOPJCLYAOU-UHFFFAOYSA-N
MW1038.25 g/mol
LogP18.75
Rot. Bonds7

About 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole

2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole (PubChem CID 89419706) has the molecular formula C72H43N7S and a molecular weight of 1038.25 g/mol. Its IUPAC name is 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole
PubChem CID89419706
Molecular FormulaC72H43N7S
Molecular Weight1038.25 g/mol
Exact Mass1037.33
IUPAC Name2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc(-n5c6ccc7ccccc7c6c6cc(-c7ccc(-c8nc9ccccc9s8)cc7)c7ccccc7c65)n4)ccc32)cc1
InChIInChI=1S/C72H43N7S/c1-3-18-49(19-4-1)77-61-28-14-11-24-53(61)57-41-47(36-38-63(57)77)69-74-70(48-37-39-64-58(42-48)54-25-12-15-29-62(54)78(64)50-20-5-2-6-21-50)76-72(75-69)79-65-40-35-44-17-7-8-22-51(44)67(65)59-43-56(52-23-9-10-26-55(52)68(59)79)45-31-33-46(34-32-45)71-73-60-27-13-16-30-66(60)80-71/h1-43H
InChIKeyKQCKWOPJCLYAOU-UHFFFAOYSA-N
XLogP18.75
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.25
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole (CID 89419706) is 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole is c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc(-n5c6ccc7ccccc7c6c6cc(-c7ccc(-c8nc9ccccc9s8)cc7)c7ccccc7c65)n4)ccc32)cc1.
What is the InChIKey of 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
The InChIKey is KQCKWOPJCLYAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H43N7S/c1-3-18-49(19-4-1)77-61-28-14-11-24-53(61)57-41-47(36-38-63(57)77)69-74-70(48-37-39-64-58(42-48)54-25-12-15-29-62(54)78(64)50-20-5-2-6-21-50)76-72(75-69)79-65-40-35-44-17-7-8-22-51(44)67(65)59-43-56(52-23-9-10-26-55(52)68(59)79)45-31-33-46(34-32-45)71-73-60-27-13-16-30-66(60)80-71/h1-43H.
What are the key properties of 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole?
2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole has a molecular weight of 1038.25 g/mol, XLogP of 18.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-20-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 89419706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).