2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine

C74H100N2 — CID 147772175

IUPAC2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine
SMILESCCC(C)c1cc(C(C)CC)cc(N(c2cc(C(C)CC)cc(C(C)CC)c2)c2c3ccccc3c(N(c3cc(C(C)CC)cc(C(C)CC)c3)c3cc(C(C)CC)cc(C(C)CC)c3)c3cc(C(C)(C)C)ccc23)c1
InChIInChI=1S/C74H100N2/c1-20-47(9)55-34-56(48(10)21-2)39-64(38-55)75(65-40-57(49(11)22-3)35-58(41-65)50(12)23-4)72-68-30-28-29-31-69(68)73(71-46-63(74(17,18)19)32-33-70(71)72)76(66-42-59(51(13)24-5)36-60(43-66)52(14)25-6)67-44-61(53(15)26-7)37-62(45-67)54(16)27-8/h28-54H,20-27H2,1-19H3
InChIKeyHGDNFIBDRSRDLH-UHFFFAOYSA-N
MW1017.63 g/mol
LogP24.34
Rot. Bonds22

About 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine

2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine (PubChem CID 147772175) has the molecular formula C74H100N2 and a molecular weight of 1017.63 g/mol. Its IUPAC name is 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine.

Molecular Properties

Compound Name2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine
PubChem CID147772175
Molecular FormulaC74H100N2
Molecular Weight1017.63 g/mol
Exact Mass1016.79
IUPAC Name2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine
SMILESCCC(C)c1cc(C(C)CC)cc(N(c2cc(C(C)CC)cc(C(C)CC)c2)c2c3ccccc3c(N(c3cc(C(C)CC)cc(C(C)CC)c3)c3cc(C(C)CC)cc(C(C)CC)c3)c3cc(C(C)(C)C)ccc23)c1
InChIInChI=1S/C74H100N2/c1-20-47(9)55-34-56(48(10)21-2)39-64(38-55)75(65-40-57(49(11)22-3)35-58(41-65)50(12)23-4)72-68-30-28-29-31-69(68)73(71-46-63(74(17,18)19)32-33-70(71)72)76(66-42-59(51(13)24-5)36-60(43-66)52(14)25-6)67-44-61(53(15)26-7)37-62(45-67)54(16)27-8/h28-54H,20-27H2,1-19H3
InChIKeyHGDNFIBDRSRDLH-UHFFFAOYSA-N
XLogP24.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.63
LogP ≤ 524.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine?
The IUPAC name of 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine (CID 147772175) is 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine.
What is the SMILES notation for 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine?
The canonical SMILES for 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine is CCC(C)c1cc(C(C)CC)cc(N(c2cc(C(C)CC)cc(C(C)CC)c2)c2c3ccccc3c(N(c3cc(C(C)CC)cc(C(C)CC)c3)c3cc(C(C)CC)cc(C(C)CC)c3)c3cc(C(C)(C)C)ccc23)c1.
What is the InChIKey of 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine?
The InChIKey is HGDNFIBDRSRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H100N2/c1-20-47(9)55-34-56(48(10)21-2)39-64(38-55)75(65-40-57(49(11)22-3)35-58(41-65)50(12)23-4)72-68-30-28-29-31-69(68)73(71-46-63(74(17,18)19)32-33-70(71)72)76(66-42-59(51(13)24-5)36-60(43-66)52(14)25-6)67-44-61(53(15)26-7)37-62(45-67)54(16)27-8/h28-54H,20-27H2,1-19H3.
What are the key properties of 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine?
2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine has a molecular weight of 1017.63 g/mol, XLogP of 24.34, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-N,9-N,10-N,10-N-tetrakis[3,5-di(butan-2-yl)phenyl]anthracene-9,10-diamine is sourced from PubChem (CID 147772175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).