N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine

C47H29NOS — CID 154600225

IUPACN-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
SMILESCc1ccccc1N(c1ccc2c(c1)c1ccccc1c1ccc3sc4ccc5ccccc5c4c3c12)c1cccc2c1oc1ccccc12
InChIInChI=1S/C47H29NOS/c1-28-11-2-8-18-39(28)48(40-19-10-17-37-34-16-7-9-20-41(34)49-47(37)40)30-22-23-36-38(27-30)33-15-6-5-14-32(33)35-24-26-43-46(44(35)36)45-31-13-4-3-12-29(31)21-25-42(45)50-43/h2-27H,1H3
InChIKeyWKQRCOSSMAKMGC-UHFFFAOYSA-N
MW655.82 g/mol
LogP14.34
Rot. Bonds3

About N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine

N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine (PubChem CID 154600225) has the molecular formula C47H29NOS and a molecular weight of 655.82 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
PubChem CID154600225
Molecular FormulaC47H29NOS
Molecular Weight655.82 g/mol
Exact Mass655.20
IUPAC NameN-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine
SMILESCc1ccccc1N(c1ccc2c(c1)c1ccccc1c1ccc3sc4ccc5ccccc5c4c3c12)c1cccc2c1oc1ccccc12
InChIInChI=1S/C47H29NOS/c1-28-11-2-8-18-39(28)48(40-19-10-17-37-34-16-7-9-20-41(34)49-47(37)40)30-22-23-36-38(27-30)33-15-6-5-14-32(33)35-24-26-43-46(44(35)36)45-31-13-4-3-12-29(31)21-25-42(45)50-43/h2-27H,1H3
InChIKeyWKQRCOSSMAKMGC-UHFFFAOYSA-N
XLogP14.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine with MolForge

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Related Compounds

N-(4-methylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-4-amine
CID 90263564
N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
CID 154600454
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-di(phenanthren-3-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159384397
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 170130871
N-(7-chlorodibenzothiophen-2-yl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 130327193
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine;5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-dinaphthalen-1-ylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21-undecaene-5,18-diamine
CID 159519229
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-2-amine
CID 167277467
5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene-5,19-diamine
CID 146494248
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-diphenyl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 147441136
5-N,22-N-di(dibenzofuran-4-yl)-25,25-dimethyl-5-N,22-N-bis(2-methylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430675
12,12-ditert-butyl-7-N,17-N-di(dibenzofuran-4-yl)-7-N,17-N-bis(2-methylphenyl)pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene-7,17-diamine
CID 90140243

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine?
The IUPAC name of N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine (CID 154600225) is N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine.
What is the SMILES notation for N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine?
The canonical SMILES for N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine is Cc1ccccc1N(c1ccc2c(c1)c1ccccc1c1ccc3sc4ccc5ccccc5c4c3c12)c1cccc2c1oc1ccccc12.
What is the InChIKey of N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine?
The InChIKey is WKQRCOSSMAKMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29NOS/c1-28-11-2-8-18-39(28)48(40-19-10-17-37-34-16-7-9-20-41(34)49-47(37)40)30-22-23-36-38(27-30)33-15-6-5-14-32(33)35-24-26-43-46(44(35)36)45-31-13-4-3-12-29(31)21-25-42(45)50-43/h2-27H,1H3.
What are the key properties of N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine?
N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine has a molecular weight of 655.82 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl)dibenzofuran-4-amine is sourced from PubChem (CID 154600225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).