N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine

C58H42N2OS — CID 90270134

IUPACN-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine
SMILESCC1(C)C2=CC3(C)c4ccccc4OC3c3c2n(c2ccccc32)-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)cc3)cc21
InChIInChI=1S/C58H42N2OS/c1-57(2)46-34-39(28-33-49(46)60-48-20-10-7-17-44(48)53-54(60)47(57)35-58(3)45-19-9-11-22-51(45)61-56(53)58)38-26-31-41(32-27-38)59(40-29-24-37(25-30-40)36-14-5-4-6-15-36)50-21-13-18-43-42-16-8-12-23-52(42)62-55(43)50/h4-35,56H,1-3H3
InChIKeyCARVENRKMRYJTI-UHFFFAOYSA-N
MW815.05 g/mol
LogP15.88
Rot. Bonds5

About N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine

N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 90270134) has the molecular formula C58H42N2OS and a molecular weight of 815.05 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine
PubChem CID90270134
Molecular FormulaC58H42N2OS
Molecular Weight815.05 g/mol
Exact Mass814.30
IUPAC NameN-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine
SMILESCC1(C)C2=CC3(C)c4ccccc4OC3c3c2n(c2ccccc32)-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)cc3)cc21
InChIInChI=1S/C58H42N2OS/c1-57(2)46-34-39(28-33-49(46)60-48-20-10-7-17-44(48)53-54(60)47(57)35-58(3)45-19-9-11-22-51(45)61-56(53)58)38-26-31-41(32-27-38)59(40-29-24-37(25-30-40)36-14-5-4-6-15-36)50-21-13-18-43-42-16-8-12-23-52(42)62-55(43)50/h4-35,56H,1-3H3
InChIKeyCARVENRKMRYJTI-UHFFFAOYSA-N
XLogP15.88
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.05
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine (CID 90270134) is N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine is CC1(C)C2=CC3(C)c4ccccc4OC3c3c2n(c2ccccc32)-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4sc4ccccc45)cc3)cc21.
What is the InChIKey of N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is CARVENRKMRYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N2OS/c1-57(2)46-34-39(28-33-49(46)60-48-20-10-7-17-44(48)53-54(60)47(57)35-58(3)45-19-9-11-22-51(45)61-56(53)58)38-26-31-41(32-27-38)59(40-29-24-37(25-30-40)36-14-5-4-6-15-36)50-21-13-18-43-42-16-8-12-23-52(42)62-55(43)50/h4-35,56H,1-3H3.
What are the key properties of N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine?
N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 815.05 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-[4-(15,15,18-trimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(27),2,4,6,9(14),10,12,16,19,21,23-undecaen-12-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 90270134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).