6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine

C68H46N2 — CID 166033321

IUPAC6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)ccc24)-c2c-3c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3c2-c2ccccc2)cc1
InChIInChI=1S/C68H46N2/c1-9-25-47(26-10-1)61-57-43-41-55(69(51-33-17-5-18-34-51)52-35-19-6-20-36-52)45-59(57)63(49-29-13-3-14-30-49)67-65(61)68-64(50-31-15-4-16-32-50)60-46-56(42-44-58(60)62(66(67)68)48-27-11-2-12-28-48)70(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-46H
InChIKeyDHSZAQISEQMHCF-UHFFFAOYSA-N
MW891.13 g/mol
LogP19.25
Rot. Bonds10

About 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine

6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine (PubChem CID 166033321) has the molecular formula C68H46N2 and a molecular weight of 891.13 g/mol. Its IUPAC name is 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine.

Molecular Properties

Compound Name6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
PubChem CID166033321
Molecular FormulaC68H46N2
Molecular Weight891.13 g/mol
Exact Mass890.37
IUPAC Name6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)ccc24)-c2c-3c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3c2-c2ccccc2)cc1
InChIInChI=1S/C68H46N2/c1-9-25-47(26-10-1)61-57-43-41-55(69(51-33-17-5-18-34-51)52-35-19-6-20-36-52)45-59(57)63(49-29-13-3-14-30-49)67-65(61)68-64(50-31-15-4-16-32-50)60-46-56(42-44-58(60)62(66(67)68)48-27-11-2-12-28-48)70(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-46H
InChIKeyDHSZAQISEQMHCF-UHFFFAOYSA-N
XLogP19.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 519.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine with MolForge

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Related Compounds

2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
6,7-dimethyl-N,N,5,8-tetraphenylnaphthalen-2-amine
CID 123890919
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
9-(4-ethenylphenyl)-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6-diamine
CID 88909395
2-N,6-N-dinaphthalen-2-yl-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 58855163
N-[4-(2,3-diphenylphenyl)phenyl]-9,10-diphenyl-N-(4-phenylphenyl)phenanthren-2-amine
CID 169063848
2-N,6-N,9-trinaphthalen-2-yl-2-N,6-N,10-triphenylanthracene-2,6-diamine
CID 59766461
9,10-dinaphthalen-2-ylanthracene;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 161402178
2-N,6-N-dinaphthalen-1-yl-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 159869915
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
N,N-bis(4-naphthalen-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169062685
9-[4-[6-[10-naphthalen-2-yl-2,6-bis(N-phenylanilino)anthracen-9-yl]naphthalen-2-yl]phenyl]-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6-diamine
CID 134490814

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine?
The IUPAC name of 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine (CID 166033321) is 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine.
What is the SMILES notation for 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine?
The canonical SMILES for 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine is c1ccc(-c2c3c(c(-c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)ccc24)-c2c-3c(-c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3c2-c2ccccc2)cc1.
What is the InChIKey of 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine?
The InChIKey is DHSZAQISEQMHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2/c1-9-25-47(26-10-1)61-57-43-41-55(69(51-33-17-5-18-34-51)52-35-19-6-20-36-52)45-59(57)63(49-29-13-3-14-30-49)67-65(61)68-64(50-31-15-4-16-32-50)60-46-56(42-44-58(60)62(66(67)68)48-27-11-2-12-28-48)70(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-46H.
What are the key properties of 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine?
6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine has a molecular weight of 891.13 g/mol, XLogP of 19.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine is sourced from PubChem (CID 166033321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).