4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine

C50H33N5S — CID 163701609

IUPAC4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2=NC3=C(NC2C=C1)c1cccc2c1c3cc1c2c2ccc3ccccc3c2n1C1NC(c2cccc(-c3ccccc3)c2)=C2Sc3ccccc3C2N1
InChIInChI=1S/C50H33N5S/c1-2-12-28(13-3-1)30-15-10-16-31(26-30)44-49-47(33-18-6-9-23-41(33)56-49)54-50(53-44)55-40-27-37-42-34(43(40)36-25-24-29-14-4-5-17-32(29)48(36)55)19-11-20-35(42)45-46(37)52-39-22-8-7-21-38(39)51-45/h1-27,38,47,50-51,53-54H
InChIKeyKBMLAXAIOZTPSL-UHFFFAOYSA-N
MW735.92 g/mol
LogP11.31
Rot. Bonds3

About 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine

4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163701609) has the molecular formula C50H33N5S and a molecular weight of 735.92 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163701609
Molecular FormulaC50H33N5S
Molecular Weight735.92 g/mol
Exact Mass735.25
IUPAC Name4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=CC2=NC3=C(NC2C=C1)c1cccc2c1c3cc1c2c2ccc3ccccc3c2n1C1NC(c2cccc(-c3ccccc3)c2)=C2Sc3ccccc3C2N1
InChIInChI=1S/C50H33N5S/c1-2-12-28(13-3-1)30-15-10-16-31(26-30)44-49-47(33-18-6-9-23-41(33)56-49)54-50(53-44)55-40-27-37-42-34(43(40)36-25-24-29-14-4-5-17-32(29)48(36)55)19-11-20-35(42)45-46(37)52-39-22-8-7-21-38(39)51-45/h1-27,38,47,50-51,53-54H
InChIKeyKBMLAXAIOZTPSL-UHFFFAOYSA-N
XLogP11.31
TPSA53.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

13-(3-phenylquinoxalin-2-yl)-13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.04,9.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaene
CID 163559825
3-(3-phenylquinoxalin-2-yl)-3,18,25-triazaoctacyclo[14.14.1.02,14.04,13.05,10.017,26.019,24.027,31]hentriaconta-1,4(13),5,7,9,11,14,16(31),17(26),20,22,24,27,29-tetradecaene
CID 163969871
9-phenyl-7-(3-phenyl-4,4a-dihydroquinoxalin-2-yl)benzo[c]carbazole
CID 121356812
5,9-diphenyl-7-[4-(3-phenyl-1,8a-dihydroquinoxalin-2-yl)phenyl]benzo[c]carbazole
CID 90215744
15-(4-phenyl-1,2,3,8a-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.06,11.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
CID 126700469
15-(4-phenyl-1,2,3,4-tetrahydroquinazolin-2-yl)-1,15-diazanonacyclo[23.10.1.02,18.04,16.05,14.08,13.019,24.029,36.030,35]hexatriaconta-2(18),3,5(14),6,8,10,12,16,19,21,23,25,27,29(36),30,32,34-heptadecaene
CID 126700539
13-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398600
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene
CID 144984771
9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
CID 144601362
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398598
18-phenyl-12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene
CID 166849459
13-[2-(3-phenylphenyl)-1,4-dihydroquinazolin-4-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 134404183

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine (CID 163701609) is 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine is C1=CC2=NC3=C(NC2C=C1)c1cccc2c1c3cc1c2c2ccc3ccccc3c2n1C1NC(c2cccc(-c3ccccc3)c2)=C2Sc3ccccc3C2N1.
What is the InChIKey of 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KBMLAXAIOZTPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5S/c1-2-12-28(13-3-1)30-15-10-16-31(26-30)44-49-47(33-18-6-9-23-41(33)56-49)54-50(53-44)55-40-27-37-42-34(43(40)36-25-24-29-14-4-5-17-32(29)48(36)55)19-11-20-35(42)45-46(37)52-39-22-8-7-21-38(39)51-45/h1-27,38,47,50-51,53-54H.
What are the key properties of 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine?
4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 735.92 g/mol, XLogP of 11.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylphenyl)-2-(13,18,25-triazaoctacyclo[14.14.1.02,14.03,12.06,11.017,26.019,24.027,31]hentriaconta-1(31),2(14),3(12),4,6,8,10,15,17(26),18,20,22,27,29-tetradecaen-13-yl)-1,2,3,9b-tetrahydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163701609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).