3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene

C60H36N6S — CID 130398134

IUPAC3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5ccccc5c5c6cc7c8ccccc8n(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c7cc6sc5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C60H36N6S/c1-5-19-37(20-6-1)47-34-48(38-21-7-2-8-22-38)63-60(62-47)65-50-31-17-15-27-41(50)45-33-46-53(36-52(45)65)67-58-56(46)43-29-14-13-28-42(43)55-44-30-16-18-32-51(44)66(57(55)58)54-35-49(39-23-9-3-10-24-39)61-59(64-54)40-25-11-4-12-26-40/h1-36H
InChIKeyCCRGIIYGCARQRG-UHFFFAOYSA-N
MW873.06 g/mol
LogP15.65
Rot. Bonds6

About 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene

3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene (PubChem CID 130398134) has the molecular formula C60H36N6S and a molecular weight of 873.06 g/mol. Its IUPAC name is 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene.

Molecular Properties

Compound Name3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene
PubChem CID130398134
Molecular FormulaC60H36N6S
Molecular Weight873.06 g/mol
Exact Mass872.27
IUPAC Name3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4c5ccccc5c5c6cc7c8ccccc8n(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c7cc6sc5c43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C60H36N6S/c1-5-19-37(20-6-1)47-34-48(38-21-7-2-8-22-38)63-60(62-47)65-50-31-17-15-27-41(50)45-33-46-53(36-52(45)65)67-58-56(46)43-29-14-13-28-42(43)55-44-30-16-18-32-51(44)66(57(55)58)54-35-49(39-23-9-3-10-24-39)61-59(64-54)40-25-11-4-12-26-40/h1-36H
InChIKeyCCRGIIYGCARQRG-UHFFFAOYSA-N
XLogP15.65
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.06
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene with MolForge

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Related Compounds

24-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159462123
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122548782
9-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene;9-(4,6-diphenylpyrimidin-2-yl)-19-phenyl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-phenyl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 159785271
21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635139
18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634800
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634678
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 118301202
5-[9-(4,6-diphenyl-2-pyridinyl)carbazol-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 157100592
3-[9-[2-phenyl-6-[3-[4-[4-[3-[6-phenyl-2-[3-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]carbazol-9-yl]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]pyrimidin-4-yl]carbazol-3-yl]-9-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
CID 137445193
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265
7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-b]carbazole;24-[4-(7-phenylnaphthalen-2-yl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-[3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 157090174

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene?
The IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene (CID 130398134) is 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene.
What is the SMILES notation for 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene?
The canonical SMILES for 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene is c1ccc(-c2cc(-n3c4ccccc4c4c5ccccc5c5c6cc7c8ccccc8n(-c8nc(-c9ccccc9)cc(-c9ccccc9)n8)c7cc6sc5c43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene?
The InChIKey is CCRGIIYGCARQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N6S/c1-5-19-37(20-6-1)47-34-48(38-21-7-2-8-22-38)63-60(62-47)65-50-31-17-15-27-41(50)45-33-46-53(36-52(45)65)67-58-56(46)43-29-14-13-28-42(43)55-44-30-16-18-32-51(44)66(57(55)58)54-35-49(39-23-9-3-10-24-39)61-59(64-54)40-25-11-4-12-26-40/h1-36H.
What are the key properties of 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene?
3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene has a molecular weight of 873.06 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diphenylpyrimidin-4-yl)-27-(4,6-diphenylpyrimidin-2-yl)-31-thia-3,27-diazaoctacyclo[15.14.0.02,10.04,9.011,16.018,30.020,28.021,26]hentriaconta-1(17),2(10),4,6,8,11,13,15,18(30),19,21,23,25,28-tetradecaene is sourced from PubChem (CID 130398134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).