8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C81H56N2 — CID 118633681

IUPAC8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccc6ccccc6c5c4)cc3c3cccc1c23
InChIInChI=1S/C81H56N2/c1-81(2)76-28-16-27-70-75-51-66(82(62-39-33-55(34-40-62)53-17-6-3-7-18-53)64-43-37-59-31-29-57-21-12-14-25-68(57)73(59)49-64)45-47-71(75)78(61-23-10-5-11-24-61)80(79(70)76)72-48-46-67(52-77(72)81)83(63-41-35-56(36-42-63)54-19-8-4-9-20-54)65-44-38-60-32-30-58-22-13-15-26-69(58)74(60)50-65/h3-52H,1-2H3
InChIKeyRITXJVSIQRVCJV-UHFFFAOYSA-N
MW1057.35 g/mol
LogP22.85
Rot. Bonds9

About 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 118633681) has the molecular formula C81H56N2 and a molecular weight of 1057.35 g/mol. Its IUPAC name is 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

Compound Name8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
PubChem CID118633681
Molecular FormulaC81H56N2
Molecular Weight1057.35 g/mol
Exact Mass1056.44
IUPAC Name8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccc6ccccc6c5c4)cc3c3cccc1c23
InChIInChI=1S/C81H56N2/c1-81(2)76-28-16-27-70-75-51-66(82(62-39-33-55(34-40-62)53-17-6-3-7-18-53)64-43-37-59-31-29-57-21-12-14-25-68(57)73(59)49-64)45-47-71(75)78(61-23-10-5-11-24-61)80(79(70)76)72-48-46-67(52-77(72)81)83(63-41-35-56(36-42-63)54-19-8-4-9-20-54)65-44-38-60-32-30-58-22-13-15-26-69(58)74(60)50-65/h3-52H,1-2H3
InChIKeyRITXJVSIQRVCJV-UHFFFAOYSA-N
XLogP22.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.35
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine with MolForge

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Related Compounds

5-N,16-N-bis(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633690
5-N,16-N-di(dibenzofuran-2-yl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633670
11,11,12,12-tetramethyl-N-phenanthren-3-yl-N-(4-phenylphenyl)indeno[2,1-a]fluoren-2-amine
CID 118122816
N-[4-(7,7-dimethylbenzo[a]phenalen-1-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 167232505
8,8-dimethyl-5-N,16-N-diphenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633470
12,12,22,22-tetramethyl-N-phenanthren-3-yl-N-(4-phenylphenyl)hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118122815
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167412224
N-(7,7-dimethyl-9-phenylbenzo[a]phenalen-1-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 167232118
8,8,20-trimethyl-N-naphthalen-2-yl-5-[4-(N-naphthalen-2-ylanilino)phenyl]-N-phenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-amine
CID 118633602
9,9-dimethyl-N-(4-phenanthren-4-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118368668
N-(9,9-dimethylfluoren-2-yl)-10-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-3-amine
CID 118175587
9,9-dimethyl-N-[3-phenanthren-1-yl-2-(4-phenylphenyl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 177274610

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The IUPAC name of 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 118633681) is 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.
What is the SMILES notation for 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The canonical SMILES for 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccc6ccccc6c5c4)cc3c3cccc1c23.
What is the InChIKey of 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The InChIKey is RITXJVSIQRVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H56N2/c1-81(2)76-28-16-27-70-75-51-66(82(62-39-33-55(34-40-62)53-17-6-3-7-18-53)64-43-37-59-31-29-57-21-12-14-25-68(57)73(59)49-64)45-47-71(75)78(61-23-10-5-11-24-61)80(79(70)76)72-48-46-67(52-77(72)81)83(63-41-35-56(36-42-63)54-19-8-4-9-20-54)65-44-38-60-32-30-58-22-13-15-26-69(58)74(60)50-65/h3-52H,1-2H3.
What are the key properties of 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 1057.35 g/mol, XLogP of 22.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-20-phenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 118633681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).