N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine

C44H27NO — CID 166032595

IUPACN-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc3cc2-4)c([2H])c1[2H]
InChIInChI=1S/C44H27NO/c1-3-10-28(11-4-1)29-18-19-30-24-38-40(26-32(30)22-29)39-25-31-20-21-35(23-33(31)27-41(38)39)45(34-12-5-2-6-13-34)42-16-9-15-37-36-14-7-8-17-43(36)46-44(37)42/h1-27H/i1D,3D,4D,10D,11D
InChIKeyBBKXEVCMEWGLSN-PTWMICIRSA-N
MW590.74 g/mol
LogP12.68
Rot. Bonds4

About N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine

N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine (PubChem CID 166032595) has the molecular formula C44H27NO and a molecular weight of 590.74 g/mol. Its IUPAC name is N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
PubChem CID166032595
Molecular FormulaC44H27NO
Molecular Weight590.74 g/mol
Exact Mass590.24
IUPAC NameN-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc3cc2-4)c([2H])c1[2H]
InChIInChI=1S/C44H27NO/c1-3-10-28(11-4-1)29-18-19-30-24-38-40(26-32(30)22-29)39-25-31-20-21-35(23-33(31)27-41(38)39)45(34-12-5-2-6-13-34)42-16-9-15-37-36-14-7-8-17-43(36)46-44(37)42/h1-27H/i1D,3D,4D,10D,11D
InChIKeyBBKXEVCMEWGLSN-PTWMICIRSA-N
XLogP12.68
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine with MolForge

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Related Compounds

N-(4-methylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032751
N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032684
4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile
CID 166033489
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 167086684
N-(2-methylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032551
N-[3-[3-[dibenzofuran-4-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 167086293
N-[4-(2-phenylphenyl)phenyl]-N-[4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 164744369
9-N,25-N-di(dibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497471
N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 166566280
N-naphthalen-2-yl-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-4-amine
CID 172501495
6-N,17-N-bis(4-tert-butylphenyl)-6-N,17-N-di(dibenzofuran-4-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166033162
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-[4-phenyl-3-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 177080790

Frequently Asked Questions

What is the IUPAC name of N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?
The IUPAC name of N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine (CID 166032595) is N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?
The canonical SMILES for N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine is [2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc3cc2-4)c([2H])c1[2H].
What is the InChIKey of N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?
The InChIKey is BBKXEVCMEWGLSN-PTWMICIRSA-N. The full InChI is InChI=1S/C44H27NO/c1-3-10-28(11-4-1)29-18-19-30-24-38-40(26-32(30)22-29)39-25-31-20-21-35(23-33(31)27-41(38)39)45(34-12-5-2-6-13-34)42-16-9-15-37-36-14-7-8-17-43(36)46-44(37)42/h1-27H/i1D,3D,4D,10D,11D.
What are the key properties of N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine?
N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine has a molecular weight of 590.74 g/mol, XLogP of 12.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine is sourced from PubChem (CID 166032595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).