4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine

C95H53N9S2 — CID 147683100

IUPAC4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cccc4ccccc34)c3sc4c(-c5ccc6cc(-n7c8ccccc8c8cc9c(cc87)c7ccccc7n9-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c7ccccc7c6c5)cccc4c3n2)nc1
InChIInChI=1S/C95H53N9S2/c1-3-26-58-54(22-1)24-19-36-67(58)87-92-89(69-34-11-16-43-85(69)105-92)99-94(97-87)103-78-41-14-9-32-65(78)74-50-81-72(52-83(74)103)63-30-7-12-39-76(63)101(81)80-49-57-46-45-56(48-71(57)61-28-5-6-29-62(61)80)60-35-21-38-70-90-93(106-91(60)70)88(68-37-20-25-55-23-2-4-27-59(55)68)98-95(100-90)104-79-42-15-10-33-66(79)75-51-82-73(53-84(75)104)64-31-8-13-40-77(64)102(82)86-44-17-18-47-96-86/h1-53H
InChIKeyGPMSMHMKNKDUCG-UHFFFAOYSA-N
MW1384.67 g/mol
LogP25.40
Rot. Bonds7

About 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 147683100) has the molecular formula C95H53N9S2 and a molecular weight of 1384.67 g/mol. Its IUPAC name is 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID147683100
Molecular FormulaC95H53N9S2
Molecular Weight1384.67 g/mol
Exact Mass1383.39
IUPAC Name4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cccc4ccccc34)c3sc4c(-c5ccc6cc(-n7c8ccccc8c8cc9c(cc87)c7ccccc7n9-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c7ccccc7c6c5)cccc4c3n2)nc1
InChIInChI=1S/C95H53N9S2/c1-3-26-58-54(22-1)24-19-36-67(58)87-92-89(69-34-11-16-43-85(69)105-92)99-94(97-87)103-78-41-14-9-32-65(78)74-50-81-72(52-83(74)103)63-30-7-12-39-76(63)101(81)80-49-57-46-45-56(48-71(57)61-28-5-6-29-62(61)80)60-35-21-38-70-90-93(106-91(60)70)88(68-37-20-25-55-23-2-4-27-59(55)68)98-95(100-90)104-79-42-15-10-33-66(79)75-51-82-73(53-84(75)104)64-31-8-13-40-77(64)102(82)86-44-17-18-47-96-86/h1-53H
InChIKeyGPMSMHMKNKDUCG-UHFFFAOYSA-N
XLogP25.40
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.67
LogP ≤ 525.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

20-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 132184366
5-Fluoro-20-isoquinolin-5-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 134182650
4-[4-(3-Fluorophenyl)-2-[3-[4-(3-fluorophenyl)quinazolin-2-yl]-5-methylphenyl]quinazolin-7-yl]-[1]benzothiolo[3,2-b]pyridine
CID 142336216
19-Fluoro-7-isoquinolin-5-yl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 146368740
3-[1-[4-[3,6-Bis(trifluoromethyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]-9-[4-[4-[3-[9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-2-methylphenyl]dibenzothiophen-1-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole
CID 155233312
2,7-Bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[3,5-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole;9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 157102012
2-[1-(4-Tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium;4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[3,2-d]pyrimidin-3-ium
CID 157110986
2,8-Bis(diphenylphosphoryl)dibenzothiophene;2,4-bis(3-pyrazol-1-ylphenyl)-6-(3-pyrrol-1-ylphenyl)-1,3,5-triazine;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole;2-[3-(2-methylphenyl)phenyl]-4,6-bis[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3,5-triazine
CID 158118507
9-[4-Dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2-methylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(2-methylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(2-methylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 158339769
9-[4-Dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2,4,6-trimethylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(3,5-dimethylphenyl)carbazole;9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158388094
9-[4-Dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-[4-methyl-2-(trifluoromethyl)phenyl]carbazole;9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
CID 158520712
9-[4-Dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylcarbazole;9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methyl-7-(trifluoromethyl)carbazole;9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(trifluoromethyl)carbazole
CID 158566420

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 147683100) is 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cccc4ccccc34)c3sc4c(-c5ccc6cc(-n7c8ccccc8c8cc9c(cc87)c7ccccc7n9-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c7ccccc7c6c5)cccc4c3n2)nc1.
What is the InChIKey of 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GPMSMHMKNKDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H53N9S2/c1-3-26-58-54(22-1)24-19-36-67(58)87-92-89(69-34-11-16-43-85(69)105-92)99-94(97-87)103-78-41-14-9-32-65(78)74-50-81-72(52-83(74)103)63-30-7-12-39-76(63)101(81)80-49-57-46-45-56(48-71(57)61-28-5-6-29-62(61)80)60-35-21-38-70-90-93(106-91(60)70)88(68-37-20-25-55-23-2-4-27-59(55)68)98-95(100-90)104-79-42-15-10-33-66(79)75-51-82-73(53-84(75)104)64-31-8-13-40-77(64)102(82)86-44-17-18-47-96-86/h1-53H.
What are the key properties of 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1384.67 g/mol, XLogP of 25.40, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-6-[9-[11-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)indolo[3,2-b]carbazol-5-yl]phenanthren-3-yl]-2-(5-pyridin-2-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 147683100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).