14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine

C53H38N4 — CID 88555539

IUPAC14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
SMILESCC1(C)c2ccccc2-c2cc3c(N(c4ccccc4)c4cncc5ccccc45)c4ccccc4c(N(c4ccccc4)c4cncc5ccccc45)c3cc21
InChIInChI=1S/C53H38N4/c1-53(2)47-28-16-15-25-41(47)44-29-45-46(30-48(44)53)52(57(38-21-7-4-8-22-38)50-34-55-32-36-18-10-12-24-40(36)50)43-27-14-13-26-42(43)51(45)56(37-19-5-3-6-20-37)49-33-54-31-35-17-9-11-23-39(35)49/h3-34H,1-2H3
InChIKeyIHODIXVSQRGHCW-UHFFFAOYSA-N
MW730.92 g/mol
LogP14.34
Rot. Bonds6

About 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine

14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine (PubChem CID 88555539) has the molecular formula C53H38N4 and a molecular weight of 730.92 g/mol. Its IUPAC name is 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine.

Molecular Properties

Compound Name14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
PubChem CID88555539
Molecular FormulaC53H38N4
Molecular Weight730.92 g/mol
Exact Mass730.31
IUPAC Name14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
SMILESCC1(C)c2ccccc2-c2cc3c(N(c4ccccc4)c4cncc5ccccc45)c4ccccc4c(N(c4ccccc4)c4cncc5ccccc45)c3cc21
InChIInChI=1S/C53H38N4/c1-53(2)47-28-16-15-25-41(47)44-29-45-46(30-48(44)53)52(57(38-21-7-4-8-22-38)50-34-55-32-36-18-10-12-24-40(36)50)43-27-14-13-26-42(43)51(45)56(37-19-5-3-6-20-37)49-33-54-31-35-17-9-11-23-39(35)49/h3-34H,1-2H3
InChIKeyIHODIXVSQRGHCW-UHFFFAOYSA-N
XLogP14.34
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine with MolForge

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Related Compounds

14-N,18-N,21-N-tri(isoquinolin-4-yl)-10,10-dimethyl-14-N,18-N,21-N-tris(4-propan-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
CID 88555617
10,10-dimethyl-14-N,21-N-diphenyl-14-N,21-N-di(pyrazin-2-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555520
12,12,20,20-tetramethyl-2-N,16-N-dinaphthalen-2-yl-2-N,16-N-diphenylheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaene-2,16-diamine
CID 89061931
10,10-dimethyl-7-N,14-N,18-N,21-N-tetranaphthalen-1-yl-7-N,14-N,18-N,21-N-tetraphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555696
10,10-dimethyl-14-N,18-N,21-N-triphenyl-14-N,18-N,21-N-tris(2-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
CID 88555573
10,10-dimethyl-14-N,21-N-diphenyl-14-N,21-N-bis(9,9'-spirobi[fluorene]-2-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555492
10,10-dimethyl-14-N,21-N-bis(2-phenylphenyl)-14-N,21-N-bis(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555499
7-N,14-N,18-N,21-N-tetrakis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-N,14-N,18-N,21-N-tetraphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene-7,14,18,21-tetramine
CID 88555720
14-N,18-N,21-N-tris(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-14-N,18-N,21-N-triphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-14,18,21-triamine
CID 88555565
14-N,21-N-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-14-N,21-N-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine
CID 88555488
23-N,30-N-bis(9,9-dimethylfluoren-2-yl)-19,19,34,34-tetramethyl-23-N,30-N-diphenyloctacyclo[16.16.0.03,16.04,9.010,15.020,33.022,31.024,29]tetratriaconta-1(18),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32-hexadecaene-23,30-diamine
CID 88951419
10,10-dimethyl-7-N,14-N,21-N-tris(2-phenylphenyl)-7-N,14-N,21-N-tris(3-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-7,14,21-triamine
CID 88555704

Frequently Asked Questions

What is the IUPAC name of 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The IUPAC name of 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine (CID 88555539) is 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine.
What is the SMILES notation for 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The canonical SMILES for 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine is CC1(C)c2ccccc2-c2cc3c(N(c4ccccc4)c4cncc5ccccc45)c4ccccc4c(N(c4ccccc4)c4cncc5ccccc45)c3cc21.
What is the InChIKey of 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
The InChIKey is IHODIXVSQRGHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N4/c1-53(2)47-28-16-15-25-41(47)44-29-45-46(30-48(44)53)52(57(38-21-7-4-8-22-38)50-34-55-32-36-18-10-12-24-40(36)50)43-27-14-13-26-42(43)51(45)56(37-19-5-3-6-20-37)49-33-54-31-35-17-9-11-23-39(35)49/h3-34H,1-2H3.
What are the key properties of 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine?
14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine has a molecular weight of 730.92 g/mol, XLogP of 14.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N,21-N-di(isoquinolin-4-yl)-10,10-dimethyl-14-N,21-N-diphenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-14,21-diamine is sourced from PubChem (CID 88555539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).