4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine

C99H54N8S2 — CID 148942686

IUPAC4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cncc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cccc4ccccc34)c3sc4cc(-c5cccc6c5-c5ccc(-c7cc8ccccc8c8cc9c(cc78)c7ccccc7n9-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c7cccc-6c57)ccc4c3n2)c1
InChIInChI=1S/C99H54N8S2/c1-4-26-60-55(20-1)23-15-37-71(60)92-96-94(73-32-10-14-42-88(73)108-96)103-98(101-92)106-83-40-12-8-29-65(83)79-50-77-76(48-57-22-3-6-28-62(57)78(77)51-86(79)106)64-45-46-75-90-63(33-17-35-69(90)70-36-18-34-68(64)91(70)75)58-43-44-74-89(49-58)109-97-93(72-38-16-24-56-21-2-5-27-61(56)72)102-99(104-95(74)97)107-84-41-13-9-31-67(84)81-52-85-80(53-87(81)107)66-30-7-11-39-82(66)105(85)59-25-19-47-100-54-59/h1-54H
InChIKeyPOFJUKMMIUQWJK-UHFFFAOYSA-N
MW1419.71 g/mol
LogP26.77
Rot. Bonds7

About 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 148942686) has the molecular formula C99H54N8S2 and a molecular weight of 1419.71 g/mol. Its IUPAC name is 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID148942686
Molecular FormulaC99H54N8S2
Molecular Weight1419.71 g/mol
Exact Mass1418.39
IUPAC Name4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cncc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cccc4ccccc34)c3sc4cc(-c5cccc6c5-c5ccc(-c7cc8ccccc8c8cc9c(cc78)c7ccccc7n9-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c7cccc-6c57)ccc4c3n2)c1
InChIInChI=1S/C99H54N8S2/c1-4-26-60-55(20-1)23-15-37-71(60)92-96-94(73-32-10-14-42-88(73)108-96)103-98(101-92)106-83-40-12-8-29-65(83)79-50-77-76(48-57-22-3-6-28-62(57)78(77)51-86(79)106)64-45-46-75-90-63(33-17-35-69(90)70-36-18-34-68(64)91(70)75)58-43-44-74-89(49-58)109-97-93(72-38-16-24-56-21-2-5-27-61(56)72)102-99(104-95(74)97)107-84-41-13-9-31-67(84)81-52-85-80(53-87(81)107)66-30-7-11-39-82(66)105(85)59-25-19-47-100-54-59/h1-54H
InChIKeyPOFJUKMMIUQWJK-UHFFFAOYSA-N
XLogP26.77
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.71
LogP ≤ 526.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 146391723
2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 147919655
16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 140905713
22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621521
16-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905674
4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147778657
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129224883
9-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163725902
4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147651971
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 148942686) is 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1cncc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2nc(-c3cccc4ccccc34)c3sc4cc(-c5cccc6c5-c5ccc(-c7cc8ccccc8c8cc9c(cc78)c7ccccc7n9-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c7cccc-6c57)ccc4c3n2)c1.
What is the InChIKey of 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is POFJUKMMIUQWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H54N8S2/c1-4-26-60-55(20-1)23-15-37-71(60)92-96-94(73-32-10-14-42-88(73)108-96)103-98(101-92)106-83-40-12-8-29-65(83)79-50-77-76(48-57-22-3-6-28-62(57)78(77)51-86(79)106)64-45-46-75-90-63(33-17-35-69(90)70-36-18-34-68(64)91(70)75)58-43-44-74-89(49-58)109-97-93(72-38-16-24-56-21-2-5-27-61(56)72)102-99(104-95(74)97)107-84-41-13-9-31-67(84)81-52-85-80(53-87(81)107)66-30-7-11-39-82(66)105(85)59-25-19-47-100-54-59/h1-54H.
What are the key properties of 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1419.71 g/mol, XLogP of 26.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-7-[4-[10-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-21-yl]fluoranthen-7-yl]-2-(5-pyridin-3-ylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 148942686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).