5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

About 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (PubChem CID 167373271) has the molecular formula C53H61BN2S and a molecular weight of 768.96 g/mol. Its IUPAC name is 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

Compound Name	5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
PubChem CID	167373271
Molecular Formula	C53H61BN2S
Molecular Weight	768.96 g/mol
Exact Mass	768.46
IUPAC Name	5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
SMILES	Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
InChI	InChI=1S/C53H61BN2S/c1-32-27-43-47-44(28-32)56(37-22-17-34(18-23-37)50(5,6)7)48-46(38-29-35(51(8,9)10)19-24-45(38)57-48)54(47)41-30-39-40(53(13,14)26-25-52(39,11)12)31-42(41)55(43)36-20-15-33(16-21-36)49(2,3)4/h15-24,27-31H,25-26H2,1-14H3
InChIKey	FIZFWRMNDFZLFQ-UHFFFAOYSA-N
XLogP	13.53
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (CID 167373271) is 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

The InChIKey is FIZFWRMNDFZLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61BN2S/c1-32-27-43-47-44(28-32)56(37-22-17-34(18-23-37)50(5,6)7)48-46(38-29-35(51(8,9)10)19-24-45(38)57-48)54(47)41-30-39-40(53(13,14)26-25-52(39,11)12)31-42(41)55(43)36-20-15-33(16-21-36)49(2,3)4/h15-24,27-31H,25-26H2,1-14H3.

What are the key properties of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?

5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene has a molecular weight of 768.96 g/mol, XLogP of 13.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167373271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).