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

C54H30N2OS — CID 163562325

IUPAC2-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
SMILESc1ccc(-c2cc(-c3cc4c5ccccc5c5ccccc5c4c4sc5cc6ccccc6cc5c34)nc(-c3cccc4oc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C54H30N2OS/c1-2-13-31(14-3-1)45-30-46(56-54(55-45)40-23-12-24-47-50(40)43-25-32-15-4-6-17-34(32)27-48(43)57-47)42-29-41-38-21-9-8-19-36(38)37-20-10-11-22-39(37)51(41)53-52(42)44-26-33-16-5-7-18-35(33)28-49(44)58-53/h1-30H
InChIKeyFSGNMAFHGSMBPE-UHFFFAOYSA-N
MW754.91 g/mol
LogP15.51
Rot. Bonds3

About 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

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 (PubChem CID 163562325) has the molecular formula C54H30N2OS and a molecular weight of 754.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163562325
Molecular FormulaC54H30N2OS
Molecular Weight754.91 g/mol
Exact Mass754.21
IUPAC Name2-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
SMILESc1ccc(-c2cc(-c3cc4c5ccccc5c5ccccc5c4c4sc5cc6ccccc6cc5c34)nc(-c3cccc4oc5cc6ccccc6cc5c34)n2)cc1
InChIInChI=1S/C54H30N2OS/c1-2-13-31(14-3-1)45-30-46(56-54(55-45)40-23-12-24-47-50(40)43-25-32-15-4-6-17-34(32)27-48(43)57-47)42-29-41-38-21-9-8-19-36(38)37-20-10-11-22-39(37)51(41)53-52(42)44-26-33-16-5-7-18-35(33)28-49(44)58-53/h1-30H
InChIKeyFSGNMAFHGSMBPE-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 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 with MolForge

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Related Compounds

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
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-dibenzothiophen-2-yl-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 163634296
2-(7-dibenzofuran-1-yldibenzothiophen-4-yl)-4,6-diphenylpyrimidine
CID 166952761
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 168731826
2-(24-oxa-10-thiahexacyclo[19.2.1.03,8.09,23.011,16.017,22]tetracosa-1,3,5,7,9(23),11(16),12,14,17(22),18,20-undecaen-12-yl)-4-phenyl-6-(2-phenyldibenzothiophen-3-yl)pyrimidine
CID 162700554
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
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-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidine
CID 139304383
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-(8-phenyldibenzofuran-1-yl)pyrimidine;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]pyrimidine;2-[3-(4-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine;2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-[4-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 159109291
2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 138672004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3cc4c5ccccc5c5ccccc5c4c4sc5cc6ccccc6cc5c34)nc(-c3cccc4oc5cc6ccccc6cc5c34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is FSGNMAFHGSMBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2OS/c1-2-13-31(14-3-1)45-30-46(56-54(55-45)40-23-12-24-47-50(40)43-25-32-15-4-6-17-34(32)27-48(43)57-47)42-29-41-38-21-9-8-19-36(38)37-20-10-11-22-39(37)51(41)53-52(42)44-26-33-16-5-7-18-35(33)28-49(44)58-53/h1-30H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 163562325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).