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

C48H27NS2 — CID 165059765

IUPACN-[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
SMILESc1ccc(N(c2cccc(-c3cc4sc5cccc6c5c4c4c3ccc3sc5cccc-6c5c34)c2)c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C48H27NS2/c1-2-11-31(12-3-1)49(33-21-22-35-30(26-33)20-19-28-9-4-5-14-34(28)35)32-13-6-10-29(25-32)39-27-43-48-45-37(16-8-18-41(45)51-43)36-15-7-17-40-44(36)47-42(50-40)24-23-38(39)46(47)48/h1-27H
InChIKeyAYZDIURGLLTVNF-UHFFFAOYSA-N
MW681.89 g/mol
LogP15.00
Rot. Bonds4

About 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

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 (PubChem CID 165059765) has the molecular formula C48H27NS2 and a molecular weight of 681.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165059765
Molecular FormulaC48H27NS2
Molecular Weight681.89 g/mol
Exact Mass681.16
IUPAC NameN-[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
SMILESc1ccc(N(c2cccc(-c3cc4sc5cccc6c5c4c4c3ccc3sc5cccc-6c5c34)c2)c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C48H27NS2/c1-2-11-31(12-3-1)49(33-21-22-35-30(26-33)20-19-28-9-4-5-14-34(28)35)32-13-6-10-29(25-32)39-27-43-48-45-37(16-8-18-41(45)51-43)36-15-7-17-40-44(36)47-42(50-40)24-23-38(39)46(47)48/h1-27H
InChIKeyAYZDIURGLLTVNF-UHFFFAOYSA-N
XLogP15.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.89
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-phenylphenyl)dibenzofuran-3-amine
CID 164986392
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-dibenzofuran-2-yl-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]dibenzofuran-3-amine
CID 164972498
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
CID 145242767
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
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2cccc(-c3cc4sc5cccc6c5c4c4c3ccc3sc5cccc-6c5c34)c2)c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is AYZDIURGLLTVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27NS2/c1-2-11-31(12-3-1)49(33-21-22-35-30(26-33)20-19-28-9-4-5-14-34(28)35)32-13-6-10-29(25-32)39-27-43-48-45-37(16-8-18-41(45)51-43)36-15-7-17-40-44(36)47-42(50-40)24-23-38(39)46(47)48/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 681.89 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165059765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).