N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine

C48H28N2S — CID 165022485

IUPACN-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
SMILESc1ccc(N(c2cccc(-n3c4cccc5c4c4c6c(ccc7sc8cccc-5c8c76)ccc43)c2)c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C48H28N2S/c1-2-10-32(11-3-1)49(35-23-24-37-31(27-35)20-19-29-9-4-5-14-36(29)37)33-12-6-13-34(28-33)50-40-17-7-15-38-39-16-8-18-42-46(39)48-43(51-42)26-22-30-21-25-41(50)47(44(30)48)45(38)40/h1-28H
InChIKeyQIRSZGQOKPAYOJ-UHFFFAOYSA-N
MW664.83 g/mol
LogP14.06
Rot. Bonds4

About N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine

N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine (PubChem CID 165022485) has the molecular formula C48H28N2S and a molecular weight of 664.83 g/mol. Its IUPAC name is N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
PubChem CID165022485
Molecular FormulaC48H28N2S
Molecular Weight664.83 g/mol
Exact Mass664.20
IUPAC NameN-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
SMILESc1ccc(N(c2cccc(-n3c4cccc5c4c4c6c(ccc7sc8cccc-5c8c76)ccc43)c2)c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C48H28N2S/c1-2-10-32(11-3-1)49(35-23-24-37-31(27-35)20-19-29-9-4-5-14-36(29)37)33-12-6-13-34(28-33)50-40-17-7-15-38-39-16-8-18-42-46(39)48-43(51-42)26-22-30-21-25-41(50)47(44(30)48)45(38)40/h1-28H
InChIKeyQIRSZGQOKPAYOJ-UHFFFAOYSA-N
XLogP14.06
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine with MolForge

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Related Compounds

N-[3-(9,17-dithiaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-12-yl)phenyl]-N-phenylphenanthren-2-amine
CID 165059765
N-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-dibenzothiophen-3-yldibenzothiophen-3-amine
CID 126683194
N-[3-[3-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 126683185
N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine
CID 162236061
N-(4-phenanthren-2-ylphenyl)-N-phenyl-3-(7-phenylbenzo[c]carbazol-11-yl)aniline
CID 167196251
3-carbazol-9-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170380029
N-(3-carbazol-9-ylphenyl)-2-dibenzothiophen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167325535
3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166660170
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 168807456
N-(4-naphthalen-1-ylphenyl)-3-(1-phenylbenzo[c]carbazol-7-yl)-N-(4-phenylphenyl)aniline
CID 177100994
4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165032934
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine?
The IUPAC name of N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine (CID 165022485) is N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine is c1ccc(N(c2cccc(-n3c4cccc5c4c4c6c(ccc7sc8cccc-5c8c76)ccc43)c2)c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine?
The InChIKey is QIRSZGQOKPAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S/c1-2-10-32(11-3-1)49(35-23-24-37-31(27-35)20-19-29-9-4-5-14-36(29)37)33-12-6-13-34(28-33)50-40-17-7-15-38-39-16-8-18-42-46(39)48-43(51-42)26-22-30-21-25-41(50)47(44(30)48)45(38)40/h1-28H.
What are the key properties of N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine?
N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine has a molecular weight of 664.83 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 165022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).