11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene

C47H29N3S2 — CID 163770489

IUPAC11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene
SMILESC1=Cc2c(sc3c2c(-c2cccc(-c4ccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc4)c2)nc2cc4ccccc4cc23)CC1
InChIInChI=1S/C47H29N3S2/c1-2-11-30(12-3-1)47-49-43(46-44(50-47)36-18-7-9-20-40(36)52-46)29-23-21-28(22-24-29)31-15-10-16-34(25-31)42-41-35-17-6-8-19-39(35)51-45(41)37-26-32-13-4-5-14-33(32)27-38(37)48-42/h1-7,9-18,20-27H,8,19H2
InChIKeyMFZFEAXWMDZXTF-UHFFFAOYSA-N
MW699.90 g/mol
LogP13.39
Rot. Bonds4

About 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene

11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene (PubChem CID 163770489) has the molecular formula C47H29N3S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene
PubChem CID163770489
Molecular FormulaC47H29N3S2
Molecular Weight699.90 g/mol
Exact Mass699.18
IUPAC Name11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene
SMILESC1=Cc2c(sc3c2c(-c2cccc(-c4ccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc4)c2)nc2cc4ccccc4cc23)CC1
InChIInChI=1S/C47H29N3S2/c1-2-11-30(12-3-1)47-49-43(46-44(50-47)36-18-7-9-20-40(36)52-46)29-23-21-28(22-24-29)31-15-10-16-34(25-31)42-41-35-17-6-8-19-39(35)51-45(41)37-26-32-13-4-5-14-33(32)27-38(37)48-42/h1-7,9-18,20-27H,8,19H2
InChIKeyMFZFEAXWMDZXTF-UHFFFAOYSA-N
XLogP13.39
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene with MolForge

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Related Compounds

2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163542028
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 146687095
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 147047042
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 129128992
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489804

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene?
The IUPAC name of 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene (CID 163770489) is 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene.
What is the SMILES notation for 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene?
The canonical SMILES for 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene is C1=Cc2c(sc3c2c(-c2cccc(-c4ccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc4)c2)nc2cc4ccccc4cc23)CC1.
What is the InChIKey of 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene?
The InChIKey is MFZFEAXWMDZXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S2/c1-2-11-30(12-3-1)47-49-43(46-44(50-47)36-18-7-9-20-40(36)52-46)29-23-21-28(22-24-29)31-15-10-16-34(25-31)42-41-35-17-6-8-19-39(35)51-45(41)37-26-32-13-4-5-14-33(32)27-38(37)48-42/h1-7,9-18,20-27H,8,19H2.
What are the key properties of 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene?
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene has a molecular weight of 699.90 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene is sourced from PubChem (CID 163770489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).