2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol

C39H29N3OS — CID 164768798

IUPAC2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol
SMILESCC(C)Sc1cc(-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C39H29N3OS/c1-24(2)44-36-23-32(40-39(41-36)30-18-10-11-19-35(30)43)31-22-34-38(29-17-9-8-16-28(29)31)37-27-15-7-6-12-25(27)20-21-33(37)42(34)26-13-4-3-5-14-26/h3-24,43H,1-2H3
InChIKeyAGFWNXQPEDNIHZ-UHFFFAOYSA-N
MW587.75 g/mol
LogP10.42
Rot. Bonds5

About 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol

2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol (PubChem CID 164768798) has the molecular formula C39H29N3OS and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol
PubChem CID164768798
Molecular FormulaC39H29N3OS
Molecular Weight587.75 g/mol
Exact Mass587.20
IUPAC Name2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol
SMILESCC(C)Sc1cc(-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C39H29N3OS/c1-24(2)44-36-23-32(40-39(41-36)30-18-10-11-19-35(30)43)31-22-34-38(29-17-9-8-16-28(29)31)37-27-15-7-6-12-25(27)20-21-33(37)42(34)26-13-4-3-5-14-26/h3-24,43H,1-2H3
InChIKeyAGFWNXQPEDNIHZ-UHFFFAOYSA-N
XLogP10.42
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol with MolForge

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Related Compounds

2-[4-(7-phenylbenzo[g]carbazol-9-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenol
CID 164768767
9-(4-phenanthren-9-ylphenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 142597967
12-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449373
9-(9-phenylcarbazol-3-yl)-12-[4-(9-phenylcarbazol-3-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 121246572
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
2-[4-(9-phenylcarbazol-4-yl)-6-propan-2-yloxy-1,3,5-triazin-2-yl]phenol
CID 164768724
9-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-7-phenylbenzo[c]carbazole;5-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]-7-phenylbenzo[c]carbazole;5-[6-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]-7-phenylbenzo[c]carbazole
CID 160604847
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449213
12-[6-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158155664
13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398888
4-benzo[c]phenanthren-5-yl-9-phenylcarbazole
CID 121287474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol (CID 164768798) is 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol is CC(C)Sc1cc(-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccccc2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol?
The InChIKey is AGFWNXQPEDNIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3OS/c1-24(2)44-36-23-32(40-39(41-36)30-18-10-11-19-35(30)43)31-22-34-38(29-17-9-8-16-28(29)31)37-27-15-7-6-12-25(27)20-21-33(37)42(34)26-13-4-3-5-14-26/h3-24,43H,1-2H3.
What are the key properties of 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol?
2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol has a molecular weight of 587.75 g/mol, XLogP of 10.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-6-propan-2-ylsulfanylpyrimidin-2-yl]phenol is sourced from PubChem (CID 164768798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).