9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine

C35H25N3S — CID 144604454

IUPAC9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine
SMILESC/C=C\c1c(N)c2c3sc4c(ccc5c4c4ccccc4n5-c4ccccc4)c3ccc2n1-c1ccccc1
InChIInChI=1S/C35H25N3S/c1-2-11-30-33(36)32-29(38(30)23-14-7-4-8-15-23)21-19-25-24-18-20-28-31(34(24)39-35(25)32)26-16-9-10-17-27(26)37(28)22-12-5-3-6-13-22/h2-21H,36H2,1H3/b11-2-
InChIKeyKNNQXOVRWXMWPJ-FUQNDXKWSA-N
MW519.67 g/mol
LogP9.71
Rot. Bonds3

About 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine

9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine (PubChem CID 144604454) has the molecular formula C35H25N3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine.

Molecular Properties

Compound Name9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine
PubChem CID144604454
Molecular FormulaC35H25N3S
Molecular Weight519.67 g/mol
Exact Mass519.18
IUPAC Name9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine
SMILESC/C=C\c1c(N)c2c3sc4c(ccc5c4c4ccccc4n5-c4ccccc4)c3ccc2n1-c1ccccc1
InChIInChI=1S/C35H25N3S/c1-2-11-30-33(36)32-29(38(30)23-14-7-4-8-15-23)21-19-25-24-18-20-28-31(34(24)39-35(25)32)26-16-9-10-17-27(26)37(28)22-12-5-3-6-13-22/h2-21H,36H2,1H3/b11-2-
InChIKeyKNNQXOVRWXMWPJ-FUQNDXKWSA-N
XLogP9.71
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine with MolForge

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Related Compounds

6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736430
6,24-bis(9-phenylcarbazol-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736429
(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 145021121
18-phenyl-19-[(Z)-prop-1-enyl]-9-pyridin-2-yl-23-oxa-4,9,18-triazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3(8),4,6,11,14(22),15,17(21),19-decaen-20-amine
CID 144604400
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
N,4-diphenyl-N-[4-[24-[4-(N-(4-phenylphenyl)anilino)phenyl]-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]phenyl]aniline
CID 118651790
9-[4-[(E)-prop-1-enyl]phenyl]carbazole
CID 58370912
5-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-12-[3-[2-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylindol-1-yl]phenyl]indolo[3,2-c]carbazole
CID 129209372
5-(4-ethylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 118689653
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
5-(3-phenylphenyl)-24-(4-phenylphenyl)-15-thia-5,24-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2,4(12),6,8,10,13,17(25),18,20,22,26-dodecaene
CID 171588281

Frequently Asked Questions

What is the IUPAC name of 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine?
The IUPAC name of 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine (CID 144604454) is 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine.
What is the SMILES notation for 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine?
The canonical SMILES for 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine is C/C=C\c1c(N)c2c3sc4c(ccc5c4c4ccccc4n5-c4ccccc4)c3ccc2n1-c1ccccc1.
What is the InChIKey of 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine?
The InChIKey is KNNQXOVRWXMWPJ-FUQNDXKWSA-N. The full InChI is InChI=1S/C35H25N3S/c1-2-11-30-33(36)32-29(38(30)23-14-7-4-8-15-23)21-19-25-24-18-20-28-31(34(24)39-35(25)32)26-16-9-10-17-27(26)37(28)22-12-5-3-6-13-22/h2-21H,36H2,1H3/b11-2-.
What are the key properties of 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine?
9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine has a molecular weight of 519.67 g/mol, XLogP of 9.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-diphenyl-19-[(Z)-prop-1-enyl]-23-thia-9,18-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaen-20-amine is sourced from PubChem (CID 144604454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).