19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene

C44H32N2OS — CID 147130771

IUPAC19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene
SMILESCC1CC=Cc2cc3c4cc5c(sc6ccccc65)c5c4n(c3cc21)-c1cc2c(cc1O5)N(c1ccccc1)c1ccccc1C2(C)C
InChIInChI=1S/C44H32N2OS/c1-25-12-11-13-26-20-30-31-21-32-28-16-7-10-19-40(28)48-43(32)42-41(31)46(36(30)22-29(25)26)38-23-34-37(24-39(38)47-42)45(27-14-5-4-6-15-27)35-18-9-8-17-33(35)44(34,2)3/h4-11,13-25H,12H2,1-3H3
InChIKeyBQEBQBCTJRJZQU-UHFFFAOYSA-N
MW636.82 g/mol
LogP12.89
Rot. Bonds1

About 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene

19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene (PubChem CID 147130771) has the molecular formula C44H32N2OS and a molecular weight of 636.82 g/mol. Its IUPAC name is 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene.

Molecular Properties

Compound Name19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene
PubChem CID147130771
Molecular FormulaC44H32N2OS
Molecular Weight636.82 g/mol
Exact Mass636.22
IUPAC Name19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene
SMILESCC1CC=Cc2cc3c4cc5c(sc6ccccc65)c5c4n(c3cc21)-c1cc2c(cc1O5)N(c1ccccc1)c1ccccc1C2(C)C
InChIInChI=1S/C44H32N2OS/c1-25-12-11-13-26-20-30-31-21-32-28-16-7-10-19-40(28)48-43(32)42-41(31)46(36(30)22-29(25)26)38-23-34-37(24-39(38)47-42)45(27-14-5-4-6-15-27)35-18-9-8-17-33(35)44(34,2)3/h4-11,13-25H,12H2,1-3H3
InChIKeyBQEBQBCTJRJZQU-UHFFFAOYSA-N
XLogP12.89
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene?
The IUPAC name of 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene (CID 147130771) is 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene.
What is the SMILES notation for 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene?
The canonical SMILES for 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene is CC1CC=Cc2cc3c4cc5c(sc6ccccc65)c5c4n(c3cc21)-c1cc2c(cc1O5)N(c1ccccc1)c1ccccc1C2(C)C.
What is the InChIKey of 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene?
The InChIKey is BQEBQBCTJRJZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2OS/c1-25-12-11-13-26-20-30-31-21-32-28-16-7-10-19-40(28)48-43(32)42-41(31)46(36(30)22-29(25)26)38-23-34-37(24-39(38)47-42)45(27-14-5-4-6-15-27)35-18-9-8-17-33(35)44(34,2)3/h4-11,13-25H,12H2,1-3H3.
What are the key properties of 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene?
19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene has a molecular weight of 636.82 g/mol, XLogP of 12.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,27,27-trimethyl-34-phenyl-38-oxa-3-thia-23,34-diazadecacyclo[21.15.1.02,10.04,9.012,39.013,22.015,20.024,37.026,35.028,33]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,20,24(37),25,28,30,32,35-hexadecaene is sourced from PubChem (CID 147130771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).