2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C101H56N14S3 — CID 130220601

IUPAC2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc6sc7ccc(-c8ccc9cnc(-c%10nc(-c%11ccc(-c%12nc(-c%13ccc%14c%15ccccc%15n(-c%15ccccc%15)c%14c%13)c%13sc%14ccccc%14c%13n%12)cc%11)nc(-c%11cc%12ccccc%12cn%11)n%10)cc9c8)cc7c6c5)c5sc6ccccc6c5n4)cc3)nc(-c3cc4ccccc4cn3)n2)cc1
InChIInChI=1S/C101H56N14S3/c1-3-17-57(18-4-1)96-109-97(111-99(110-96)79-50-62-19-7-9-21-68(62)54-102-79)60-35-31-58(32-36-60)94-105-88(92-90(107-94)75-26-12-15-29-84(75)117-92)66-43-46-87-78(49-66)77-48-65(42-45-86(77)116-87)64-39-40-70-56-104-81(52-71(70)47-64)101-113-98(112-100(114-101)80-51-63-20-8-10-22-69(63)55-103-80)61-37-33-59(34-38-61)95-106-89(93-91(108-95)76-27-13-16-30-85(76)118-93)67-41-44-74-73-25-11-14-28-82(73)115(83(74)53-67)72-23-5-2-6-24-72/h1-56H
InChIKeyCQGMMQSKWSPEIS-UHFFFAOYSA-N
MW1561.86 g/mol
LogP25.82
Rot. Bonds12

About 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130220601) has the molecular formula C101H56N14S3 and a molecular weight of 1561.86 g/mol. Its IUPAC name is 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130220601
Molecular FormulaC101H56N14S3
Molecular Weight1561.86 g/mol
Exact Mass1560.40
IUPAC Name2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc6sc7ccc(-c8ccc9cnc(-c%10nc(-c%11ccc(-c%12nc(-c%13ccc%14c%15ccccc%15n(-c%15ccccc%15)c%14c%13)c%13sc%14ccccc%14c%13n%12)cc%11)nc(-c%11cc%12ccccc%12cn%11)n%10)cc9c8)cc7c6c5)c5sc6ccccc6c5n4)cc3)nc(-c3cc4ccccc4cn3)n2)cc1
InChIInChI=1S/C101H56N14S3/c1-3-17-57(18-4-1)96-109-97(111-99(110-96)79-50-62-19-7-9-21-68(62)54-102-79)60-35-31-58(32-36-60)94-105-88(92-90(107-94)75-26-12-15-29-84(75)117-92)66-43-46-87-78(49-66)77-48-65(42-45-86(77)116-87)64-39-40-70-56-104-81(52-71(70)47-64)101-113-98(112-100(114-101)80-51-63-20-8-10-22-69(63)55-103-80)61-37-33-59(34-38-61)95-106-89(93-91(108-95)76-27-13-16-30-85(76)118-93)67-41-44-74-73-25-11-14-28-82(73)115(83(74)53-67)72-23-5-2-6-24-72/h1-56H
InChIKeyCQGMMQSKWSPEIS-UHFFFAOYSA-N
XLogP25.82
TPSA172.50 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.86
LogP ≤ 525.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130220601) is 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4nc(-c5ccc6sc7ccc(-c8ccc9cnc(-c%10nc(-c%11ccc(-c%12nc(-c%13ccc%14c%15ccccc%15n(-c%15ccccc%15)c%14c%13)c%13sc%14ccccc%14c%13n%12)cc%11)nc(-c%11cc%12ccccc%12cn%11)n%10)cc9c8)cc7c6c5)c5sc6ccccc6c5n4)cc3)nc(-c3cc4ccccc4cn3)n2)cc1.
What is the InChIKey of 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is CQGMMQSKWSPEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H56N14S3/c1-3-17-57(18-4-1)96-109-97(111-99(110-96)79-50-62-19-7-9-21-68(62)54-102-79)60-35-31-58(32-36-60)94-105-88(92-90(107-94)75-26-12-15-29-84(75)117-92)66-43-46-87-78(49-66)77-48-65(42-45-86(77)116-87)64-39-40-70-56-104-81(52-71(70)47-64)101-113-98(112-100(114-101)80-51-63-20-8-10-22-69(63)55-103-80)61-37-33-59(34-38-61)95-106-89(93-91(108-95)76-27-13-16-30-85(76)118-93)67-41-44-74-73-25-11-14-28-82(73)115(83(74)53-67)72-23-5-2-6-24-72/h1-56H.
What are the key properties of 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1561.86 g/mol, XLogP of 25.82, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-isoquinolin-3-yl-6-[6-[8-[2-[4-(4-isoquinolin-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]dibenzothiophen-2-yl]isoquinolin-3-yl]-1,3,5-triazin-2-yl]phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130220601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).