19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine

About 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine

19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine (PubChem CID 174142882) has the molecular formula C64H64BN3O and a molecular weight of 902.05 g/mol. Its IUPAC name is 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine.

Molecular Properties

Compound Name	19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine
PubChem CID	174142882
Molecular Formula	C64H64BN3O
Molecular Weight	902.05 g/mol
Exact Mass	901.51
IUPAC Name	19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine
SMILES	CCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc(N(c5ccccc5)c5ccc(CCCC)cc5)cc(c43)-c3ccc4c(oc5ccccc54)c32)cc1
InChI	InChI=1S/C64H64BN3O/c1-5-9-18-45-26-33-50(34-27-45)66(49-22-14-13-15-23-49)53-43-57-55-39-40-56-54-24-16-17-25-61(54)69-64(56)63(55)68(52-37-30-47(31-38-52)20-11-7-3)65-58-42-48(21-12-8-4)32-41-59(58)67(60(44-53)62(57)65)51-35-28-46(29-36-51)19-10-6-2/h13-17,22-44H,5-12,18-21H2,1-4H3
InChIKey	UJOCOTHJSXJYGL-UHFFFAOYSA-N
XLogP	17.13
TPSA	22.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	17
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.05
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine?

The IUPAC name of 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine (CID 174142882) is 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine.

What is the SMILES notation for 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine?

The canonical SMILES for 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine is CCCCc1ccc(N2B3c4cc(CCCC)ccc4N(c4ccc(CCCC)cc4)c4cc(N(c5ccccc5)c5ccc(CCCC)cc5)cc(c43)-c3ccc4c(oc5ccccc54)c32)cc1.

What is the InChIKey of 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine?

The InChIKey is UJOCOTHJSXJYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H64BN3O/c1-5-9-18-45-26-33-50(34-27-45)66(49-22-14-13-15-23-49)53-43-57-55-39-40-56-54-24-16-17-25-61(54)69-64(56)63(55)68(52-37-30-47(31-38-52)20-11-7-3)65-58-42-48(21-12-8-4)32-41-59(58)67(60(44-53)62(57)65)51-35-28-46(29-36-51)19-10-6-2/h13-17,22-44H,5-12,18-21H2,1-4H3.

What are the key properties of 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine?

19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine has a molecular weight of 902.05 g/mol, XLogP of 17.13, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-butyl-N,15,23-tris(4-butylphenyl)-N-phenyl-12-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.05,13.06,11.017,22.024,28]octacosa-1(28),2(14),3,5(13),6,8,10,17(22),18,20,24,26-dodecaen-26-amine is sourced from PubChem (CID 174142882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).