4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine

C54H30N2OS — CID 163997559

IUPAC4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccc6ccccc6c5c4c3)nc(-c3c4ccccc4cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1
InChIInChI=1S/C54H30N2OS/c1-2-13-32(14-3-1)44-30-45(34-23-26-47-43(28-34)49-35-16-6-4-12-31(35)22-27-48(49)58-47)56-54(55-44)52-36-17-7-5-15-33(36)29-46-51(52)42-25-24-41-39-20-9-8-18-37(39)38-19-10-11-21-40(38)50(41)53(42)57-46/h1-30H
InChIKeyUGBJQYRGTPLFEZ-UHFFFAOYSA-N
MW754.91 g/mol
LogP15.51
Rot. Bonds3

About 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine

4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine (PubChem CID 163997559) has the molecular formula C54H30N2OS and a molecular weight of 754.91 g/mol. Its IUPAC name is 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine
PubChem CID163997559
Molecular FormulaC54H30N2OS
Molecular Weight754.91 g/mol
Exact Mass754.21
IUPAC Name4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccc6ccccc6c5c4c3)nc(-c3c4ccccc4cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1
InChIInChI=1S/C54H30N2OS/c1-2-13-32(14-3-1)44-30-45(34-23-26-47-43(28-34)49-35-16-6-4-12-31(35)22-27-48(49)58-47)56-54(55-44)52-36-17-7-5-15-33(36)29-46-51(52)42-25-24-41-39-20-9-8-18-37(39)38-19-10-11-21-40(38)50(41)53(42)57-46/h1-30H
InChIKeyUGBJQYRGTPLFEZ-UHFFFAOYSA-N
XLogP15.51
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 515.51
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[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine with MolForge

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Related Compounds

2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 163531791
2-naphtho[2,1-b][1]benzothiol-10-yl-4-(3-oxaheptacyclo[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)-6-phenyl-1,3,5-triazine
CID 163943154
4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine
CID 166042732
2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
CID 171584499
2,4-diphenyl-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)pyrimidine
CID 153002638
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
2-(16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)-4,6-diphenylpyrimidine
CID 139338008
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-6-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-[3,5-bis(naphtho[2,1-b][1]benzofuran-10-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine
CID 158535425
2-naphtho[2,1-b][1]benzothiol-10-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 146933343
3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
CID 122425780
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-naphtho[2,1-b][1]benzothiol-9-yl-4-[2-(3-oxaheptacyclo[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)phenyl]-6-phenyl-1,3,5-triazine
CID 163425543

Frequently Asked Questions

What is the IUPAC name of 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine?
The IUPAC name of 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine (CID 163997559) is 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine.
What is the SMILES notation for 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine?
The canonical SMILES for 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccc6ccccc6c5c4c3)nc(-c3c4ccccc4cc4oc5c(ccc6c7ccccc7c7ccccc7c65)c34)n2)cc1.
What is the InChIKey of 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine?
The InChIKey is UGBJQYRGTPLFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2OS/c1-2-13-32(14-3-1)44-30-45(34-23-26-47-43(28-34)49-35-16-6-4-12-31(35)22-27-48(49)58-47)56-54(55-44)52-36-17-7-5-15-33(36)29-46-51(52)42-25-24-41-39-20-9-8-18-37(39)38-19-10-11-21-40(38)50(41)53(42)57-46/h1-30H.
What are the key properties of 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine?
4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine has a molecular weight of 754.91 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphtho[2,1-b][1]benzothiol-10-yl-2-(3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-6-phenylpyrimidine is sourced from PubChem (CID 163997559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).