4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine

C54H30N2S2 — CID 163536610

IUPAC4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C54H30N2S2/c1-2-12-31(13-3-1)46-30-47(36-22-23-40-42-24-32-14-4-6-16-34(32)26-49(42)57-48(40)28-36)56-54(55-46)45-29-43-39-20-9-8-18-37(39)38-19-10-11-21-41(38)51(43)53-52(45)44-25-33-15-5-7-17-35(33)27-50(44)58-53/h1-30H
InChIKeyDXNJNOYPNFCKTE-UHFFFAOYSA-N
MW770.98 g/mol
LogP15.98
Rot. Bonds3

About 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine

4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine (PubChem CID 163536610) has the molecular formula C54H30N2S2 and a molecular weight of 770.98 g/mol. Its IUPAC name is 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine.

Molecular Properties

Compound Name4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine
PubChem CID163536610
Molecular FormulaC54H30N2S2
Molecular Weight770.98 g/mol
Exact Mass770.19
IUPAC Name4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C54H30N2S2/c1-2-12-31(13-3-1)46-30-47(36-22-23-40-42-24-32-14-4-6-16-34(32)26-49(42)57-48(40)28-36)56-54(55-46)45-29-43-39-20-9-8-18-37(39)38-19-10-11-21-41(38)51(43)53-52(45)44-25-33-15-5-7-17-35(33)27-50(44)58-53/h1-30H
InChIKeyDXNJNOYPNFCKTE-UHFFFAOYSA-N
XLogP15.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-naphtho[2,3-b][1]benzofuran-1-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine
CID 163562325
4-(12-dibenzothiophen-3-yltriphenylen-2-yl)-2,6-diphenylpyrimidine
CID 138600017
4,6-diphenyl-2-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2,4,6,8,10,12,14,17,19,21,23-dodecaen-24-yl)phenyl]pyrimidine
CID 139337923
2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine
CID 171585641
2-phenanthro[1,2-b][1]benzothiol-13-yl-4,6-diphenylpyrimidine
CID 154595775
4,6-diphenyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-15-yl)pyrimidine
CID 154595767
4,6-diphenyl-2-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]pyrimidine
CID 118503588
2,4-diphenyl-6-[3-phenyl-5-(3-phenylnaphtho[2,3-b][1]benzothiol-1-yl)phenyl]pyrimidine
CID 171582736
2-[4-dibenzothiophen-3-yl-6-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-4,6-diphenylpyrimidine
CID 153316115
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
2-(5-dibenzothiophen-3-yltriphenylen-2-yl)-4,6-diphenylpyrimidine
CID 138600345
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066

Frequently Asked Questions

What is the IUPAC name of 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine?
The IUPAC name of 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine (CID 163536610) is 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine.
What is the SMILES notation for 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine?
The canonical SMILES for 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)nc(-c3cc4c5ccccc5c5ccccc5c4c4sc5cc6ccccc6cc5c34)n2)cc1.
What is the InChIKey of 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine?
The InChIKey is DXNJNOYPNFCKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2S2/c1-2-12-31(13-3-1)46-30-47(36-22-23-40-42-24-32-14-4-6-16-34(32)26-49(42)57-48(40)28-36)56-54(55-46)45-29-43-39-20-9-8-18-37(39)38-19-10-11-21-41(38)51(43)53-52(45)44-25-33-15-5-7-17-35(33)27-50(44)58-53/h1-30H.
What are the key properties of 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine?
4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine has a molecular weight of 770.98 g/mol, XLogP of 15.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphtho[2,3-b][1]benzothiol-3-yl-6-phenyl-2-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecaen-15-yl)pyrimidine is sourced from PubChem (CID 163536610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).