8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine

C78H66N2 — CID 22345799

IUPAC8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine
SMILESC=C(c1ccc(C)cc1)c1ccc(N(c2ccc(C)cc2)c2cc3c4cccc5cccc(c54)c4c5ccccc5c(C56CC7CC(CC(C7)C5)C6)c(c2N(c2ccc(C)cc2)c2ccc(C(=C)c5ccc(C)cc5)cc2)c34)cc1
InChIInChI=1S/C78H66N2/c1-48-17-25-57(26-18-48)52(5)59-29-37-63(38-30-59)79(62-33-21-50(3)22-34-62)71-44-70-67-15-9-11-61-12-10-16-69(72(61)67)73-66-13-7-8-14-68(66)76(78-45-54-41-55(46-78)43-56(42-54)47-78)75(74(70)73)77(71)80(64-35-23-51(4)24-36-64)65-39-31-60(32-40-65)53(6)58-27-19-49(2)20-28-58/h7-40,44,54-56H,5-6,41-43,45-47H2,1-4H3
InChIKeyTUKMFXJVBSDJJZ-UHFFFAOYSA-N
MW1031.40 g/mol
LogP21.65
Rot. Bonds11

About 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine

8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine (PubChem CID 22345799) has the molecular formula C78H66N2 and a molecular weight of 1031.40 g/mol. Its IUPAC name is 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine.

Molecular Properties

Compound Name8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine
PubChem CID22345799
Molecular FormulaC78H66N2
Molecular Weight1031.40 g/mol
Exact Mass1030.52
IUPAC Name8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine
SMILESC=C(c1ccc(C)cc1)c1ccc(N(c2ccc(C)cc2)c2cc3c4cccc5cccc(c54)c4c5ccccc5c(C56CC7CC(CC(C7)C5)C6)c(c2N(c2ccc(C)cc2)c2ccc(C(=C)c5ccc(C)cc5)cc2)c34)cc1
InChIInChI=1S/C78H66N2/c1-48-17-25-57(26-18-48)52(5)59-29-37-63(38-30-59)79(62-33-21-50(3)22-34-62)71-44-70-67-15-9-11-61-12-10-16-69(72(61)67)73-66-13-7-8-14-68(66)76(78-45-54-41-55(46-78)43-56(42-54)47-78)75(74(70)73)77(71)80(64-35-23-51(4)24-36-64)65-39-31-60(32-40-65)53(6)58-27-19-49(2)20-28-58/h7-40,44,54-56H,5-6,41-43,45-47H2,1-4H3
InChIKeyTUKMFXJVBSDJJZ-UHFFFAOYSA-N
XLogP21.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.40
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine with MolForge

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Related Compounds

N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
CID 20733629
4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 59309101
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine
CID 176881670
1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876638
10-N,10-N,25-N,25-N-tetrakis(4-methylphenyl)nonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3,5,7(34),8,10,12,14,16(33),17(31),18,20,22(32),23,25,27,29-heptadecaene-10,25-diamine
CID 23443846
N-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 130197529
9,10-bis(1-adamantyl)-2-N-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 89061047
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-N-(4-methylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6,8,10(30),11(27),12,14(28),15,17,19(29),20,22,24-pentadecaen-5-amine
CID 20733595
N-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-9,9-dimethyl-N-(2-naphthalen-1-ylphenyl)fluoren-2-amine
CID 168764893
N,N-bis(4-methylphenyl)benzo[c]phenanthren-5-amine
CID 58526455
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-ylphenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 130203868

Frequently Asked Questions

What is the IUPAC name of 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine?
The IUPAC name of 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine (CID 22345799) is 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine.
What is the SMILES notation for 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine?
The canonical SMILES for 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine is C=C(c1ccc(C)cc1)c1ccc(N(c2ccc(C)cc2)c2cc3c4cccc5cccc(c54)c4c5ccccc5c(C56CC7CC(CC(C7)C5)C6)c(c2N(c2ccc(C)cc2)c2ccc(C(=C)c5ccc(C)cc5)cc2)c34)cc1.
What is the InChIKey of 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine?
The InChIKey is TUKMFXJVBSDJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66N2/c1-48-17-25-57(26-18-48)52(5)59-29-37-63(38-30-59)79(62-33-21-50(3)22-34-62)71-44-70-67-15-9-11-61-12-10-16-69(72(61)67)73-66-13-7-8-14-68(66)76(78-45-54-41-55(46-78)43-56(42-54)47-78)75(74(70)73)77(71)80(64-35-23-51(4)24-36-64)65-39-31-60(32-40-65)53(6)58-27-19-49(2)20-28-58/h7-40,44,54-56H,5-6,41-43,45-47H2,1-4H3.
What are the key properties of 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine?
8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine has a molecular weight of 1031.40 g/mol, XLogP of 21.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine is sourced from PubChem (CID 22345799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).