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

About 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

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 (PubChem CID 88555617) has the molecular formula C77H66N6 and a molecular weight of 1075.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	88555617
Molecular Formula	C77H66N6
Molecular Weight	1075.42 g/mol
Exact Mass	1074.53
IUPAC Name	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
SMILES	CC(C)c1ccc(N(c2ccc3c(N(c4ccc(C(C)C)cc4)c4cncc5ccccc45)c4cc5c(cc4c(N(c4ccc(C(C)C)cc4)c4cncc6ccccc46)c3c2)-c2ccccc2C5(C)C)c2cncc3ccccc23)cc1
InChI	InChI=1S/C77H66N6/c1-48(2)51-25-31-57(32-26-51)81(72-45-78-42-54-17-9-12-20-61(54)72)60-37-38-65-67(39-60)76(83(59-35-29-53(30-36-59)50(5)6)74-47-80-44-56-19-11-14-22-63(56)74)68-40-66-64-23-15-16-24-70(64)77(7,8)71(66)41-69(68)75(65)82(58-33-27-52(28-34-58)49(3)4)73-46-79-43-55-18-10-13-21-62(55)73/h9-50H,1-8H3
InChIKey	QSZHWRWVSXJOKZ-UHFFFAOYSA-N
XLogP	21.72
TPSA	48.39 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.42
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1ccc(N(c2ccc3c(N(c4ccc(C(C)C)cc4)c4cncc5ccccc45)c4cc5c(cc4c(N(c4ccc(C(C)C)cc4)c4cncc6ccccc46)c3c2)-c2ccccc2C5(C)C)c2cncc3ccccc23)cc1.

What is the InChIKey of 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?

The InChIKey is QSZHWRWVSXJOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H66N6/c1-48(2)51-25-31-57(32-26-51)81(72-45-78-42-54-17-9-12-20-61(54)72)60-37-38-65-67(39-60)76(83(59-35-29-53(30-36-59)50(5)6)74-47-80-44-56-19-11-14-22-63(56)74)68-40-66-64-23-15-16-24-70(64)77(7,8)71(66)41-69(68)75(65)82(58-33-27-52(28-34-58)49(3)4)73-46-79-43-55-18-10-13-21-62(55)73/h9-50H,1-8H3.

What are the key properties of 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?

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 has a molecular weight of 1075.42 g/mol, XLogP of 21.72, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88555617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).