N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine

C44H27NOS — CID 164992674

IUPACN-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
SMILESc1ccc(N(c2ccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C44H27NOS/c1-2-10-31(11-3-1)45(33-24-21-30-18-17-28-9-4-5-12-34(28)38(30)27-33)32-22-19-29(20-23-32)35-14-8-16-40-42(35)43-41(47-40)26-25-37-36-13-6-7-15-39(36)46-44(37)43/h1-27H
InChIKeyZIPPEFFYTMELOO-UHFFFAOYSA-N
MW617.77 g/mol
LogP13.40
Rot. Bonds4

About N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine

N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine (PubChem CID 164992674) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine.

Molecular Properties

Compound NameN-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
PubChem CID164992674
Molecular FormulaC44H27NOS
Molecular Weight617.77 g/mol
Exact Mass617.18
IUPAC NameN-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine
SMILESc1ccc(N(c2ccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C44H27NOS/c1-2-10-31(11-3-1)45(33-24-21-30-18-17-28-9-4-5-12-34(28)38(30)27-33)32-22-19-29(20-23-32)35-14-8-16-40-42(35)43-41(47-40)26-25-37-36-13-6-7-15-39(36)46-44(37)43/h1-27H
InChIKeyZIPPEFFYTMELOO-UHFFFAOYSA-N
XLogP13.40
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine with MolForge

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Related Compounds

N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 165031929
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809996
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 165040443
N,N-bis(4-naphthalen-2-ylphenyl)-2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)aniline;2-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline;N-[4-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 165101674
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]chrysen-3-amine
CID 171399261
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-2-amine
CID 170676864
4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-phenyl-N-[4-(2,4,6-trifluorophenyl)phenyl]aniline
CID 164949715
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 164973478
N-(4-naphthalen-1-ylphenyl)-1-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine;N-(4-naphthalen-1-ylphenyl)-8-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 165076056
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910

Frequently Asked Questions

What is the IUPAC name of N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine?
The IUPAC name of N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine (CID 164992674) is N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine.
What is the SMILES notation for N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine?
The canonical SMILES for N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine is c1ccc(N(c2ccc(-c3cccc4sc5ccc6c7ccccc7oc6c5c34)cc2)c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine?
The InChIKey is ZIPPEFFYTMELOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-2-10-31(11-3-1)45(33-24-21-30-18-17-28-9-4-5-12-34(28)38(30)27-33)32-22-19-29(20-23-32)35-14-8-16-40-42(35)43-41(47-40)26-25-37-36-13-6-7-15-39(36)46-44(37)43/h1-27H.
What are the key properties of N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine?
N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine has a molecular weight of 617.77 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-phenylphenanthren-3-amine is sourced from PubChem (CID 164992674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).