N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine

About N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine

N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine (PubChem CID 155654392) has the molecular formula C69H51B2N3S and a molecular weight of 975.88 g/mol. Its IUPAC name is N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine.

Molecular Properties

Compound Name	N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine
PubChem CID	155654392
Molecular Formula	C69H51B2N3S
Molecular Weight	975.88 g/mol
Exact Mass	975.40
IUPAC Name	N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine
SMILES	Cc1cc(C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccc(-c5ccccc5)cc3N(c3cccc(-c5ccccc5)c3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c(C)c1
InChI	InChI=1S/C69H51B2N3S/c1-46-38-47(2)68(48(3)39-46)71-59-34-19-20-35-66(59)75-67-45-63-60(44-61(67)71)70-58-37-36-52(50-24-11-5-12-25-50)41-62(58)74(56-33-21-26-51(40-56)49-22-9-4-10-23-49)65-43-57(42-64(69(65)70)73(63)55-31-17-8-18-32-55)72(53-27-13-6-14-28-53)54-29-15-7-16-30-54/h4-45H,1-3H3
InChIKey	VADCZFRZQWVEQL-UHFFFAOYSA-N
XLogP	14.48
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.88
LogP ≤ 5	14.48
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 N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine?

The IUPAC name of N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine (CID 155654392) is N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine.

What is the SMILES notation for N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine?

The canonical SMILES for N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine is Cc1cc(C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccc(-c5ccccc5)cc3N(c3cccc(-c5ccccc5)c3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)c(C)c1.

What is the InChIKey of N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine?

The InChIKey is VADCZFRZQWVEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H51B2N3S/c1-46-38-47(2)68(48(3)39-46)71-59-34-19-20-35-66(59)75-67-45-63-60(44-61(67)71)70-58-37-36-52(50-24-11-5-12-25-50)41-62(58)74(56-33-21-26-51(40-56)49-22-9-4-10-23-49)65-43-57(42-64(69(65)70)73(63)55-31-17-8-18-32-55)72(53-27-13-6-14-28-53)54-29-15-7-16-30-54/h4-45H,1-3H3.

What are the key properties of N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine?

N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine has a molecular weight of 975.88 g/mol, XLogP of 14.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,16,25-tetraphenyl-22-(3-phenylphenyl)-5-(2,4,6-trimethylphenyl)-12-thia-16,22-diaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaen-19-amine is sourced from PubChem (CID 155654392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).